ChemSpider 2D Image | 3V0537Z59Q | C16H13ClN2O4S

3V0537Z59Q

  • Molecular FormulaC16H13ClN2O4S
  • Average mass364.803 Da
  • Monoisotopic mass364.028442 Da
  • ChemSpider ID65079

More details:

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

1-(2-Chloro-4-sulfamoylphenyl)-3-phenylsuccinimide
1-(a-Phenylsuccinimido)-2-chloro-4-sulfamoylbenzene
250-111-5 [EINECS]
30279-49-3 [RN]
3-Chlor-4-(2,5-dioxo-3-phenyl-1-pyrrolidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3-Chloro-4-(2,5-dioxo-3-phenyl-1-pyrrolidinyl)benzenesulfonamide [ACD/IUPAC Name]
3-Chloro-4-(2,5-dioxo-3-phényl-1-pyrrolidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Chloro-4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)benzenesulfonamide
3V0537Z59Q
Benzenesulfonamide, 3-chloro-4-(2,5-dioxo-3-phenyl-1-pyrrolidinyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4008 [DBID]
BRN 1506013 [DBID]
CGP 8426 [DBID]
G-385 [DBID]
GS 385 [DBID]
PB 385 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 677.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.3±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.17
ACD/KOC (pH 5.5): 112.75
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 111.99
Polar Surface Area: 106 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 242.0±3.0 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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-012  (Modified Grain method)
    MP  (exp database):  206 deg C
    Subcooled liquid VP: 8.3E-011 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):  1305
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -10.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5742
   Biowin2 (Non-Linear Model)     :   0.1405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1336  (months      )
   Biowin4 (Primary Survey Model) :   3.0924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2913
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3128
 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):  1.11E-008 Pa (8.3E-011 mm Hg)
  Log Koa (Koawin est  ): 11.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  0.0481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7811 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.905 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    :  2115
      Log Koc:  3.325 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+009  hours   (7.614E+007 days)
    Half-Life from Model Lake : 1.993E+010  hours   (8.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0284          23.8         1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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