ChemSpider 2D Image | 2-({2-[(4-Chlorophenyl)sulfanyl]phenyl}amino)-2-oxoethyl 2-chloro-5-nitrobenzoate | C21H14Cl2N2O5S

2-({2-[(4-Chlorophenyl)sulfanyl]phenyl}amino)-2-oxoethyl 2-chloro-5-nitrobenzoate

  • Molecular FormulaC21H14Cl2N2O5S
  • Average mass477.317 Da
  • Monoisotopic mass476.000061 Da
  • ChemSpider ID1811459

More details:

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

2-({2-[(4-Chlorophenyl)sulfanyl]phenyl}amino)-2-oxoethyl 2-chloro-5-nitrobenzoate [ACD/IUPAC Name]
2-({2-[(4-Chlorphenyl)sulfanyl]phenyl}amino)-2-oxoethyl-2-chlor-5-nitrobenzoat [German] [ACD/IUPAC Name]
2-Chloro-5-nitrobenzoate de 2-({2-[(4-chlorophényl)sulfanyl]phényl}amino)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-nitro-, 2-[[2-[(4-chlorophenyl)thio]phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 374.4±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9749.56
ACD/KOC (pH 5.5): 24940.52
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9749.13
ACD/KOC (pH 7.4): 24939.39
Polar Surface Area: 127 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 312.8±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.27E-012 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):  0.009277
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -13.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6023
 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):  9.69E-010 Pa (7.27E-012 mm Hg)
  Log Koa (Koawin est  ): 19.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  6.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4722 E-12 cm3/molecule-sec
      Half-Life =     0.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.291 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    :  9.541E+004
      Log Koc:  4.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.324E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.414  days   
  Kb Half-Life at pH 7:      24.137  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.486 (BCF = 3061)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.92E+012  hours   (2.05E+011 days)
    Half-Life from Model Lake : 5.367E+013  hours   (2.236E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       7.82e-005       20.6         1000       
   Water     2.08            4.32e+003    1000       
   Soil      72.4            8.64e+003    1000       
   Sediment  25.5            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

Click to predict properties on the Chemicalize site


Advertisement