ChemSpider 2D Image | 1-{[(4-Chlorophenyl)sulfanyl]methyl}-3-nitrobenzene | C13H10ClNO2S

1-{[(4-Chlorophenyl)sulfanyl]methyl}-3-nitrobenzene

  • Molecular FormulaC13H10ClNO2S
  • Average mass279.742 Da
  • Monoisotopic mass279.012085 Da
  • ChemSpider ID720529

More details:

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

1-{[(4-Chlorophenyl)sulfanyl]methyl}-3-nitrobenzene [ACD/IUPAC Name]
1-{[(4-Chlorophényl)sulfanyl]méthyl}-3-nitrobenzène [French] [ACD/IUPAC Name]
1-{[(4-Chlorphenyl)sulfanyl]methyl}-3-nitrobenzol [German] [ACD/IUPAC Name]
Benzene, 1-[[(4-chlorophenyl)thio]methyl]-3-nitro- [ACD/Index Name]
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
4-chloro-1-[(3-nitrophenyl)methylthio]benzene
71219-94-8 [RN]
AC1LGOHP
AGN-PC-0JWM1E
AKOS024379274
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AD-310/37069033 [DBID]
ZINC00343816 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 432.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 215.0±25.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 75.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2072.11
    ACD/KOC (pH 5.5): 8231.62
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2072.11
    ACD/KOC (pH 7.4): 8231.62
    Polar Surface Area: 71 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 203.6±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  0.5597
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.452E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -5.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1269
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2048  (months      )
   Biowin4 (Primary Survey Model) :   3.1704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2915
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5510
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3788 E-12 cm3/molecule-sec
      Half-Life =     0.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.89E+004
      Log Koc:  4.590 

 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 = 2.968 (BCF = 929.2)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+004  hours   (1100 days)
    Half-Life from Model Lake : 2.881E+005  hours   (1.2E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.112           22.6         1000       
   Water     7.96            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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