ChemSpider 2D Image | cyprodinil | C14H15N3

cyprodinil

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID77885

More details:



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

121552-61-2 [RN]
2-Pyrimidinamine, 4-cyclopropyl-6-methyl-N-phenyl- [ACD/Index Name]
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine
4-Cyclopropyl-6-méthyl-N-phényl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amin
4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine [ACD/IUPAC Name]
cyprodinil [BSI] [ISO]
T6N CNJ BMR& D1 F- AL3TJ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

42P6T6OFWZ [DBID]
34389_RIEDEL [DBID]
C10914 [DBID]
CGA 219417 [DBID]
HSDB 7019 [DBID]
UNII:42P6T6OFWZ [DBID]
UNII-42P6T6OFWZ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3820
    • Chemical Class:

      A member of the class of aminopyrimidine that is <element>N</element>-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectru m fungicide used to control a range of pathogens including <ital>Tapesia yallundae</ital>, <ital>Botrytis</ital> spp., <ital>Alternaria</ital> spp. and <ital>Rhynchospium secalis</ital>. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybe es. ChEBI CHEBI:4045
  • Gas Chromatography
    • Retention Index (Kovats):

      1981 (estimated with error: 83) NIST Spectra mainlib_373136, replib_318705
    • Retention Index (Normal Alkane):

      2019.1 (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: 121552612; 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
      2024.4 (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: 121552612; 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):

      2068 (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: 121552612; 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
      2037 (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: 121552612; 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
      2043 (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: 121552612; 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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±29.6 °C
Index of Refraction: 1.659
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.91
ACD/KOC (pH 5.5): 2162.06
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 333.65
ACD/KOC (pH 7.4): 2227.05
Polar Surface Area: 38 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 186.2±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) =  3.99
    Log Kow (Exper. database match) =  4.00
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-005  (Modified Grain method)
    MP  (exp database):  75.9 deg C
    VP  (exp database):  3.68E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.17E-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):  12.38
       log Kow used: 4.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  13 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.906 mg/L
    Wat Sol (Exper. database match) =  13.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.39E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.530E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (exp database)
  Log Kaw used:  -5.465  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6440
   Biowin2 (Non-Linear Model)     :   0.7018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4893
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.000716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.0542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2512 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): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1995
      Log Koc:  3.300 

 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 = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  8.39E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.048E+004  hours   (436.5 days)
    Half-Life from Model Lake : 1.144E+005  hours   (4767 days)

 Removal In Wastewater Treatment:
    Total removal:              30.07  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0506          1.28         1000       
   Water     16.6            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.91            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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