ChemSpider 2D Image | N-(Bicyclo[2.2.1]hept-2-yl)-2-{[4-(4-chlorophenyl)-6-methyl-2-pyrimidinyl]sulfanyl}acetamide | C20H22ClN3OS

N-(Bicyclo[2.2.1]hept-2-yl)-2-{[4-(4-chlorophenyl)-6-methyl-2-pyrimidinyl]sulfanyl}acetamide

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID2249482

More details:






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

Acetamide, N-bicyclo[2.2.1]hept-2-yl-2-[[4-(4-chlorophenyl)-6-methyl-2-pyrimidinyl]thio]- [ACD/Index Name]
N-(Bicyclo[2.2.1]hept-2-yl)-2-{[4-(4-chlorophenyl)-6-methyl-2-pyrimidinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(Bicyclo[2.2.1]hept-2-yl)-2-{[4-(4-chlorophényl)-6-méthyl-2-pyrimidinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(Bicyclo[2.2.1]hept-2-yl)-2-{[4-(4-chlorphenyl)-6-methyl-2-pyrimidinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-bicyclo[2.2.1]hept-2-yl-2-{[4-(4-chlorophenyl)-6-methyl-2-pyrimidinyl]thio}acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 603.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±28.2 °C
Index of Refraction: 1.645
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1666.10
ACD/KOC (pH 5.5): 7041.90
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1666.11
ACD/KOC (pH 7.4): 7041.96
Polar Surface Area: 80 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 292.0±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-012  (Modified Grain method)
    Subcooled liquid VP: 7.37E-010 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):  0.3745
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.593E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -11.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.2232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0062  (months      )
   Biowin4 (Primary Survey Model) :   3.2596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0609
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3187
 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):  9.83E-008 Pa (7.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9945 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.076E+004
      Log Koc:  4.706 

 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 = 2.895 (BCF = 785.2)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+010  hours   (6.519E+008 days)
    Half-Life from Model Lake : 1.707E+011  hours   (7.112E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000607        8.28         1000       
   Water     7.27            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr




                    

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