ChemSpider 2D Image | N-Butyl-N-{[(4-chlorophenyl)carbamoyl]carbamoyl}methanesulfonamide | C13H18ClN3O4S

N-Butyl-N-{[(4-chlorophenyl)carbamoyl]carbamoyl}methanesulfonamide

  • Molecular FormulaC13H18ClN3O4S
  • Average mass347.818 Da
  • Monoisotopic mass347.070648 Da
  • ChemSpider ID1548796

More details:

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

Methanesulfonamide, N-butyl-N-[[[[(4-chlorophenyl)amino]carbonyl]amino]carbonyl]- [ACD/Index Name]
N-Butyl-N-{[(4-chlorophenyl)carbamoyl]carbamoyl}methanesulfonamide [ACD/IUPAC Name]
N-Butyl-N-{[(4-chlorophényl)carbamoyl]carbamoyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-Butyl-N-{[(4-chlorphenyl)carbamoyl]carbamoyl}methansulfonamid [German] [ACD/IUPAC Name]
1-BUTYL-3-[(4-CHLOROPHENYL)CARBAMOYL]-1-METHYLSULFONYLUREA
N-BUTYL-1-{[(4-CHLOROPHENYL)CARBAMOYL]AMINO}-N-METHANESULFONYLFORMAMIDE

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

EU-0034902 [DBID]
ZINC02472755 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.68
ACD/KOC (pH 5.5): 343.39
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 9.72
ACD/KOC (pH 7.4): 135.25
Polar Surface Area: 104 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 251.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-012  (Modified Grain method)
    Subcooled liquid VP: 8.04E-010 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):  11.3
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5080
   Biowin2 (Non-Linear Model)     :   0.1089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1345
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3468
 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):  1.07E-007 Pa (8.04E-010 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9550 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.1
      Log Koc:  2.420 

 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 = 1.782 (BCF = 60.47)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.2E+009  hours   (1.75E+008 days)
    Half-Life from Model Lake : 4.581E+010  hours   (1.909E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00343         11.2         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.459           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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