ChemSpider 2D Image | Ethyl {1-[(4-chlorophenyl)sulfanyl]-2,3-dihydro-1H-inden-2-yl}carbamate | C18H18ClNO2S

Ethyl {1-[(4-chlorophenyl)sulfanyl]-2,3-dihydro-1H-inden-2-yl}carbamate

  • Molecular FormulaC18H18ClNO2S
  • Average mass347.859 Da
  • Monoisotopic mass347.074677 Da
  • ChemSpider ID2046014

More details:

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

{1-[(4-Chlorophényl)sulfanyl]-2,3-dihydro-1H-indén-2-yl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[1-[(4-chlorophenyl)thio]-2,3-dihydro-1H-inden-2-yl]-, ethyl ester [ACD/Index Name]
Ethyl {1-[(4-chlorophenyl)sulfanyl]-2,3-dihydro-1H-inden-2-yl}carbamate [ACD/IUPAC Name]
Ethyl-{1-[(4-chlorphenyl)sulfanyl]-2,3-dihydro-1H-inden-2-yl}carbamat [German] [ACD/IUPAC Name]
337920-34-0 [RN]
ETHYL N-(1-((4-CHLOROPHENYL)SULFANYL)-2,3-DIHYDRO-1H-INDEN-2-YL)CARBAMATE
ethyl N-{1-[(4-chlorophenyl)sulfanyl]-2,3-dihydro-1H-inden-2-yl}carbamate
MFCD00664168 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.7±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 95.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4301.34
    ACD/KOC (pH 5.5): 13884.40
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4301.17
    ACD/KOC (pH 7.4): 13883.85
    Polar Surface Area: 64 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 266.1±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.36E-007 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):  0.1758
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.149E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -9.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.0863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1023  (months      )
   Biowin4 (Primary Survey Model) :   3.3056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2975
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4325
 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):  0.000125 Pa (9.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5865 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.589E+005
      Log Koc:  5.413 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.411 (BCF = 2578)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+008  hours   (4.789E+006 days)
    Half-Life from Model Lake : 1.254E+009  hours   (5.225E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       6.81e-005       5.89         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

    Click to predict properties on the Chemicalize site


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