ChemSpider 2D Image | O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate | C17H13BrN2O3S

O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate

  • Molecular FormulaC17H13BrN2O3S
  • Average mass405.266 Da
  • Monoisotopic mass403.983032 Da
  • ChemSpider ID4442492

More details:

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

(4-Bromophényl)carbamothioate de O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)éthyle] [French] [ACD/IUPAC Name]
Carbamothioic acid, N-(4-bromophenyl)-, O-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl] ester [ACD/Index Name]
O-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)carbamothioate [ACD/IUPAC Name]
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
O-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-(4-bromphenyl)carbamothioat [German] [ACD/IUPAC Name]
(4-Bromo-phenyl)-thiocarbamic acid 2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl ester
Carbamothioic acid, (4-bromophenyl)-, O-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl] ester
N-(4-bromophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
N-(4-bromophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide
NNB

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

AIDS292491 [DBID]
AIDS-292491 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 513.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.62
ACD/KOC (pH 5.5): 2588.57
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.58
ACD/KOC (pH 7.4): 2588.29
Polar Surface Area: 91 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 248.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.5153
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.306E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5238
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1209  (months      )
   Biowin4 (Primary Survey Model) :   3.3032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2057
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1246
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  1.43E+003 
   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 =  48.3863 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.653 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    :  12.69
      Log Koc:  1.104 

 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 = 2.673 (BCF = 471.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+010  hours   (4.862E+008 days)
    Half-Life from Model Lake : 1.273E+011  hours   (5.304E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00323         5.31         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  5.99            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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