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Search term: ZLIBICFPKPWGIZ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Pyrimethanil | C12H13N3

Pyrimethanil

  • Molecular FormulaC12H13N3
  • Average mass199.252 Da
  • Monoisotopic mass199.110947 Da
  • ChemSpider ID82753

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Anilino-4,6-dimethylpyrimidine
2-Pyrimidinamine, 4,6-dimethyl-N-phenyl- [ACD/Index Name]
4,6-Dimethyl-N-phenyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4,6-Dimethyl-N-phenyl-2-pyrimidinamine [ACD/IUPAC Name]
4,6-Diméthyl-N-phényl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4,6-Dimethyl-N-phenylpyrimidin-2-amin
4,6-Dimethyl-N-phenylpyrimidin-2-amine [ACD/IUPAC Name]
414-220-3 [EINECS]
53112-28-0 [RN]
N-Phenyl-4,6-dimethyl-2-pyrimidinamine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

151589 [Beilstein] [DBID]
46039_RIEDEL [DBID]
C11180 [DBID]
HSDB 6916 [DBID]
Peakdale1_000145 [DBID]
SN 100309 [DBID]
ZINC00150092 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D4532

    • Chemical Class:

      A member of the class of aminopyrimidines that is <element>N</element>-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control <ital>Botrytis cinerea</ital> throughout the winemaking process in grapes, must, fermenting must and wine. ChEBI CHEBI:8674
      A member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetabl es and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. ChEBI CHEBI:8674
  • Gas Chromatography

    • Retention Index (Kovats):

      1780 (estimated with error: 83) NIST Spectra mainlib_373116, replib_366492, replib_378655

    • Retention Index (Normal Alkane):

      1762.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 53112280; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      1801 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 53112280; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1777.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 53112280; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1780.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 53112280; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

    • Retention Index (Linear):

      1813 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 53112280; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri
      1789 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 53112280; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1796 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 53112280; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 362.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.2±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 149.53
ACD/KOC (pH 5.5): 1242.82
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.24
ACD/KOC (pH 7.4): 1281.98
Polar Surface Area: 38 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 174.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.19
    Log Kow (Exper. database match) =  2.84
       Exper. Ref:  Tomlin,C (1997) pH6.1

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    MP  (exp database):  96.3 deg C
    VP  (exp database):  1.65E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 8.37E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  165.8
       log Kow used: 2.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  121 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997) @ pH 6.1

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.863 mg/L
    Wat Sol (Exper. database match) =  121.00
       Exper. Ref:  TOMLIN,C (1997) @ pH 6.1

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.58E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (exp database)
  Log Kaw used:  -5.835  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6564
   Biowin2 (Non-Linear Model)     :   0.7730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0939
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5397
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0112 Pa (8.37E-005 mm Hg)
  Log Koa (Koawin est  ): 8.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00962 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.00921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.6
      Log Koc:  2.730 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (expkow database)

 Volatilization from Water:
    Henry LC:  3.58E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.309E+004  hours   (962 days)
    Half-Life from Model Lake :  2.52E+005  hours   (1.05E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.05            1.28         1000       
   Water     19.2            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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