ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfanyl]-N-(3-ethoxypropyl)benzamide | C19H22ClNO2S

2-[(4-Chlorobenzyl)sulfanyl]-N-(3-ethoxypropyl)benzamide

  • Molecular FormulaC19H22ClNO2S
  • Average mass363.901 Da
  • Monoisotopic mass363.105988 Da
  • ChemSpider ID17529450

More details:

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

2-[(4-Chlorbenzyl)sulfanyl]-N-(3-ethoxypropyl)benzamid [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-N-(3-ethoxypropyl)benzamide [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-N-(3-éthoxypropyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[(4-chlorophenyl)methyl]thio]-N-(3-ethoxypropyl)- [ACD/Index Name]
{2-[(4-chlorophenyl)methylthio]phenyl}-N-(3-ethoxypropyl)carboxamide
2-(4-Chloro-benzylsulfanyl)-N-(3-ethoxy-propyl)-benzamide
2-[(4-chlorobenzyl)thio]-N-(3-ethoxypropyl)benzamide
2-[(4-chlorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)benzamide
2-{[(4-CHLOROPHENYL)METHYL]SULFANYL}-N-(3-ETHOXYPROPYL)BENZAMIDE
905811-15-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.5±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3345.86
    ACD/KOC (pH 5.5): 11599.44
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3345.86
    ACD/KOC (pH 7.4): 11599.44
    Polar Surface Area: 64 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 299.9±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  0.3574
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2547
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1255  (months      )
   Biowin4 (Primary Survey Model) :   3.3531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0281
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1377
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8279 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.809E+004
      Log Koc:  4.257 

 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 = 3.046 (BCF = 1112)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.814E+009  hours   (2.006E+008 days)
    Half-Life from Model Lake : 5.252E+010  hours   (2.188E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       9e-005          5.37         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement