ChemSpider 2D Image | {1-Benzyl-5-[(3,5-dichlorophenyl)sulfanyl]-4-isopropyl-1H-imidazol-2-yl}methyl carbamate | C21H21Cl2N3O2S

{1-Benzyl-5-[(3,5-dichlorophenyl)sulfanyl]-4-isopropyl-1H-imidazol-2-yl}methyl carbamate

  • Molecular FormulaC21H21Cl2N3O2S
  • Average mass450.381 Da
  • Monoisotopic mass449.073151 Da
  • ChemSpider ID416102

More details:

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

{1-Benzyl-5-[(3,5-dichlorophenyl)sulfanyl]-4-isopropyl-1H-imidazol-2-yl}methyl carbamate [ACD/IUPAC Name]
{1-Benzyl-5-[(3,5-dichlorphenyl)sulfanyl]-4-isopropyl-1H-imidazol-2-yl}methylcarbamat [German] [ACD/IUPAC Name]
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(phenylmethyl)-, carbamate (ester) [ACD/Index Name]
Carbamate de {1-benzyl-5-[(3,5-dichlorophényl)sulfanyl]-4-isopropyl-1H-imidazol-2-yl}méthyle [French] [ACD/IUPAC Name]
(1-Benzyl-5-((3,5-dichlorophenyl)thio)-4-isopropyl-1H-imidazol-2-yl)methyl carbamate
{1-BENZYL-5-[(3,5-DICHLOROPHENYL)SULFANYL]-4-(1-METHYLETHYL)-1H-IMIDAZOL-2-YL}METHYL CARBAMATE
178979-35-6 [RN]
1-Benzyl-2-carbamoyloxymethyl-5-(3,5-dichlorophenylthio)-4-isopropyl-1H-imidazole

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

AIDS081556 [DBID]
AIDS-081556 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.4±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4891.62
ACD/KOC (pH 5.5): 14795.55
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5400.14
ACD/KOC (pH 7.4): 16333.67
Polar Surface Area: 95 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 332.4±7.0 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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.003697
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -12.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4306
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6911  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7135
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7689
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  9.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4575 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.701E+005
      Log Koc:  5.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.367E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.345  years  
  Kb Half-Life at pH 7:      23.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.352 (BCF = 2.248e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.199E+010  hours   (2.166E+009 days)
    Half-Life from Model Lake : 5.672E+011  hours   (2.363E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.000155        4.47         1000       
   Water     0.781           4.32e+003    1000       
   Soil      55.1            8.64e+003    1000       
   Sediment  44.2            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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