ChemSpider 2D Image | 4-{[2-(Methylsulfanyl)-6-phenyl-4-pyrimidinyl]amino}benzoate | C18H14N3O2S

4-{[2-(Methylsulfanyl)-6-phenyl-4-pyrimidinyl]amino}benzoate

  • Molecular FormulaC18H14N3O2S
  • Average mass336.388 Da
  • Monoisotopic mass336.081207 Da
  • ChemSpider ID7414189

  • Charge - Charge

More details:

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

4-{[2-(Methylsulfanyl)-6-phenyl-4-pyrimidinyl]amino}benzoat [German] [ACD/IUPAC Name]
4-{[2-(Methylsulfanyl)-6-phenyl-4-pyrimidinyl]amino}benzoate [ACD/IUPAC Name]
4-{[2-(Méthylsulfanyl)-6-phényl-4-pyrimidinyl]amino}benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]-, ion(1-) [ACD/Index Name]

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

ZINC07996585 [DBID]

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

Density:
Boiling Point: 593.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.7±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 168.35
ACD/KOC (pH 5.5): 576.28
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 4.74
ACD/KOC (pH 7.4): 16.22
Polar Surface Area: 103 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-009 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):  2.688
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.896E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -13.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.6300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0102
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0081
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 17.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  6.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5808 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2118
      Log Koc:  3.326 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+012  hours   (4.494E+010 days)
    Half-Life from Model Lake : 1.177E+013  hours   (4.903E+011 days)

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