ChemSpider 2D Image | MEPANIPYRIM | C14H13N3

MEPANIPYRIM

  • Molecular FormulaC14H13N3
  • Average mass223.273 Da
  • Monoisotopic mass223.110947 Da
  • ChemSpider ID77839

More details:



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

110235-47-7 [RN]
2-Pyrimidinamine, 4-methyl-N-phenyl-6-(1-propyn-1-yl)- [ACD/Index Name]
432-140-7 [EINECS]
4-Methyl-N-phenyl-6-(1-propin-1-yl)-2-pyrimidinamin [ACD/IUPAC Name]
4-Methyl-N-phenyl-6-(1-propin-1-yl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Methyl-N-phenyl-6-(1-propyn-1-yl)-2-pyrimidinamine [ACD/IUPAC Name]
4-Méthyl-N-phényl-6-(1-propyn-1-yl)-2-pyrimidinamine [ACD/IUPAC Name]
4-Méthyl-N-phényl-6-(1-propyn-1-yl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-Methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamine
MEPANIPYRIM [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07603]
    • Safety:

      20/21/22 Novochemy [NC-07603]
      20/21/36/37/39 Novochemy [NC-07603]
      GHS07; GHS09 Novochemy [NC-07603]
      H332; H403 Novochemy [NC-07603]
      P301+P310; P337+P313 Novochemy [NC-07603]
      R52/53 Novochemy [NC-07603]
      Warning Novochemy [NC-07603]
    • Chemical Class:

      A member of the class of aminopyrimidines that is <element>N</element>-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide use d to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. ChEBI CHEBI:6751
  • Gas Chromatography
    • Retention Index (Kovats):

      1996 (estimated with error: 83) NIST Spectra mainlib_366474
    • Retention Index (Normal Alkane):

      2120.5 (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: 110235477; 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):

      2134 (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: 110235477; 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
      2141 (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: 110235477; 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: 418.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.7±29.3 °C
Index of Refraction: 1.618
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.27
ACD/KOC (pH 5.5): 1626.25
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.90
ACD/KOC (pH 7.4): 1631.02
Polar Surface Area: 38 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 191.9±5.0 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) =  3.46
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-006  (Modified Grain method)
    MP  (exp database):  132.8 deg C
    VP  (exp database):  1.74E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.03E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.27
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.1 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.709 mg/L
    Wat Sol (Exper. database match) =  3.10
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.65E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.963E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -6.171  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5903
   Biowin2 (Non-Linear Model)     :   0.5762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0186
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2475
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 9.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.000693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  0.0526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.0224 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 1.826 (BCF = 66.93)
       log Kow used: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.302E+004  hours   (2209 days)
    Half-Life from Model Lake : 5.786E+005  hours   (2.411E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.04            1.31         1000       
   Water     16.5            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.713           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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