ChemSpider 2D Image | O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate | C17H13ClN2O3S

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

  • Molecular FormulaC17H13ClN2O3S
  • Average mass360.815 Da
  • Monoisotopic mass360.033539 Da
  • ChemSpider ID4442491

More details:






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

(4-Chlorophényl)carbamothioate de O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)éthyle] [French] [ACD/IUPAC Name]
Carbamothioic acid, N-(4-chlorophenyl)-, 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-chlorophenyl)carbamothioate [ACD/IUPAC Name]
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
O-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-(4-chlorphenyl)carbamothioat [German] [ACD/IUPAC Name]
(4-Chloro-phenyl)-thiocarbamic acid 2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl ester
Carbamothioic acid, (4-chlorophenyl)-, O-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl] ester
N-(4-chlorophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
N-(4-chlorophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide
NNC

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

AIDS292490 [DBID]
AIDS-292490 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 500.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.3±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 311.05
ACD/KOC (pH 5.5): 2118.25
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 311.02
ACD/KOC (pH 7.4): 2118.03
Polar Surface Area: 91 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 243.8±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  1.566
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.0422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1485  (months      )
   Biowin4 (Primary Survey Model) :   3.3555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2340
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2776
 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):  5.6E-008 Pa (4.2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.6 
       Octanol/air (Koa) model:  441 
   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 =  48.6148 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 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 = 2.484 (BCF = 305)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.916E+009  hours   (2.465E+008 days)
    Half-Life from Model Lake : 6.453E+010  hours   (2.689E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00294         5.28         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.54            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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