ChemSpider 2D Image | 1-Chloro-2-[(4-nitrophenyl)sulfanyl]benzene | C12H8ClNO2S

1-Chloro-2-[(4-nitrophenyl)sulfanyl]benzene

  • Molecular FormulaC12H8ClNO2S
  • Average mass265.715 Da
  • Monoisotopic mass264.996429 Da
  • ChemSpider ID2956668

More details:

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

1-Chlor-2-[(4-nitrophenyl)sulfanyl]benzol [German] [ACD/IUPAC Name]
1-Chloro-2-[(4-nitrophenyl)sulfanyl]benzene [ACD/IUPAC Name]
1-Chloro-2-[(4-nitrophényl)sulfanyl]benzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-2-[(4-nitrophenyl)thio]- [ACD/Index Name]
1-[(2-chlorophenyl)sulfanyl]-4-nitrobenzene
33667-99-1 [RN]
MFCD00093412 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 189.9±23.7 °C
Index of Refraction: 1.674
Molar Refractivity: 70.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3044.16
ACD/KOC (pH 5.5): 10840.80
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3044.16
ACD/KOC (pH 7.4): 10840.80
Polar Surface Area: 71 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 187.3±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-006  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.6874
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -5.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1336
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2358  (months      )
   Biowin4 (Primary Survey Model) :   3.1907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1940
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5437
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.00368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2414 E-12 cm3/molecule-sec
      Half-Life =     2.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.153E+004
      Log Koc:  4.333 

 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 = 2.960 (BCF = 911.1)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+004  hours   (433.3 days)
    Half-Life from Model Lake : 1.136E+005  hours   (4732 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.237           49           1000       
   Water     8.26            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement