ChemSpider 2D Image | N-(3-Chloro-4-cyanophenyl)methanesulfonamide | C8H7ClN2O2S

N-(3-Chloro-4-cyanophenyl)methanesulfonamide

  • Molecular FormulaC8H7ClN2O2S
  • Average mass230.671 Da
  • Monoisotopic mass229.991669 Da
  • ChemSpider ID582896

More details:

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

Methanesulfonamide, N-(3-chloro-4-cyanophenyl)- [ACD/Index Name]
N-(3-Chlor-4-cyanphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-cyanophenyl)methanesulfonamide [ACD/IUPAC Name]
N-(3-Chloro-4-cyanophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
2-chloro-4-[(methylsulfonyl)amino]benzenecarbonitrile
53313-04-5 [RN]
MFCD01601850
N-(3-Chloro-4-cyano-phenyl)-methanesulfonamide

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

ZINC00030308 [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: 397.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.3±30.7 °C
Index of Refraction: 1.603
Molar Refractivity: 53.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 86.48
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 78 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 155.1±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-006  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  368.5
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1459.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1288
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0679
 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):  0.00675 Pa (5.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  6.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.00487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3594 E-12 cm3/molecule-sec
      Half-Life =     1.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.48
      Log Koc:  1.638 

 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 = 0.786 (BCF = 6.112)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+005  hours   (4437 days)
    Half-Life from Model Lake : 1.162E+006  hours   (4.841E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0797          40.4         1000       
   Water     24.7            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement