ChemSpider 2D Image | cyclopropylmethyl 2-[(4-chlorophenyl)thio]-4-(trifluoromethyl)pyrimidine-5-carboxylate | C16H12ClF3N2O2S

cyclopropylmethyl 2-[(4-chlorophenyl)thio]-4-(trifluoromethyl)pyrimidine-5-carboxylate

  • Molecular FormulaC16H12ClF3N2O2S
  • Average mass388.792 Da
  • Monoisotopic mass388.026001 Da
  • ChemSpider ID2086701

More details:

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

2-[(4-Chlorophényl)sulfanyl]-4-(trifluorométhyl)-5-pyrimidinecarboxylate de cyclopropylméthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-[(4-chlorophenyl)thio]-4-(trifluoromethyl)-, cyclopropylmethyl ester [ACD/Index Name]
Cyclopropylmethyl 2-[(4-chlorophenyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
cyclopropylmethyl 2-[(4-chlorophenyl)thio]-4-(trifluoromethyl)pyrimidine-5-carboxylate
Cyclopropylmethyl-2-[(4-chlorphenyl)sulfanyl]-4-(trifluormethyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]

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

ZINC03158485 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 517.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.8±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1425.76
ACD/KOC (pH 5.5): 6298.89
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1425.76
ACD/KOC (pH 7.4): 6298.89
Polar Surface Area: 77 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 258.7±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2055
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -5.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0338
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7606  (months      )
   Biowin4 (Primary Survey Model) :   3.0760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0461
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6435 E-12 cm3/molecule-sec
      Half-Life =     1.895 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.338E+004
      Log Koc:  4.637 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.118E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.037  years  
  Kb Half-Life at pH 7:      10.370  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.125 (BCF = 1334)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.079E+004  hours   (1700 days)
    Half-Life from Model Lake : 4.452E+005  hours   (1.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.111           45.5         1000       
   Water     6.8             1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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