ChemSpider 2D Image | O-{4-[(4-Bromophenyl)carbamoyl]phenyl} diisobutylcarbamothioate | C22H27BrN2O2S

O-{4-[(4-Bromophenyl)carbamoyl]phenyl} diisobutylcarbamothioate

  • Molecular FormulaC22H27BrN2O2S
  • Average mass463.431 Da
  • Monoisotopic mass462.097656 Da
  • ChemSpider ID3181014

More details:

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

Carbamothioic acid, N,N-bis(2-methylpropyl)-, O-[4-[[(4-bromophenyl)amino]carbonyl]phenyl] ester [ACD/Index Name]
Diisobutylcarbamothioate de O-{4-[(4-bromophényl)carbamoyl]phényle} [French] [ACD/IUPAC Name]
O-{4-[(4-Bromophenyl)carbamoyl]phenyl} diisobutylcarbamothioate [ACD/IUPAC Name]
O-{4-[(4-Bromphenyl)carbamoyl]phenyl}-diisobutylcarbamothioat [German] [ACD/IUPAC Name]
(4-{[bis(2-methylpropyl)amino]thioxomethoxy}phenyl)-N-(4-bromophenyl)carboxamide
4-{[BIS(2-METHYLPROPYL)CARBAMOTHIOYL]OXY}-N-(4-BROMOPHENYL)BENZAMIDE
Diisobutyl-thiocarbamic acid O-[4-(4-bromo-phenylcarbamoyl)-phenyl] ester
O-{4-[(4-bromophenyl)carbamoyl]phenyl} bis(2-methylpropyl)carbamothioate

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

A0095/0004095 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13038.04
ACD/KOC (pH 5.5): 30708.35
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13037.97
ACD/KOC (pH 7.4): 30708.19
Polar Surface Area: 74 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 353.5±3.0 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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  0.00461
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.220E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -10.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7063
   Biowin2 (Non-Linear Model)     :   0.1752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9381  (months      )
   Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3518
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0932
 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):  9.4E-008 Pa (7.05E-010 mm Hg)
  Log Koa (Koawin est  ): 16.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  1.35E+004 
   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 = 115.9712 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 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    :  4951
      Log Koc:  3.695 

 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 = 4.191 (BCF = 1.552e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+009  hours   (5.257E+007 days)
    Half-Life from Model Lake : 1.376E+010  hours   (5.735E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00398         2.21         1000       
   Water     1.83            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.38e+003 hr

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