ChemSpider 2D Image | 1-(3-chlorophenyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]urea | C15H16ClN3O3S

1-(3-chlorophenyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]urea

  • Molecular FormulaC15H16ClN3O3S
  • Average mass353.824 Da
  • Monoisotopic mass353.060089 Da
  • ChemSpider ID1663258

More details:

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

1-(3-chlorophenyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]urea
Methanesulfonamide, N-[3-[[[(3-chlorophenyl)amino]carbonyl]amino]phenyl]-N-methyl- [ACD/Index Name]
N-(3-{[(3-Chlorophenyl)carbamoyl]amino}phenyl)-N-methylmethanesulfonamide [ACD/IUPAC Name]
N-(3-{[(3-Chlorophényl)carbamoyl]amino}phényl)-N-méthylméthanesulfonamide [French] [ACD/IUPAC Name]
N-(3-{[(3-Chlorphenyl)carbamoyl]amino}phenyl)-N-methylmethansulfonamid [German] [ACD/IUPAC Name]
1-(3-CHLOROPHENYL)-3-[3-(N-METHYLMETHANESULFONAMIDO)PHENYL]UREA
827014-00-6 [RN]
N-[3-({[(3-chlorophenyl)amino]carbonyl}amino)phenyl]-N-methylmethanesulfonamide
N-{3-[3-(3-Chloro-phenyl)-ureido]-phenyl}-N-methyl-methanesulfonamide

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

MLS000051473 [DBID]
SMR000079844 [DBID]
ZINC02871966 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.18
    ACD/KOC (pH 5.5): 1129.31
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.18
    ACD/KOC (pH 7.4): 1129.25
    Polar Surface Area: 87 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 240.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  8.008
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.988E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3967
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2107  (months      )
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2678
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4888
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  37.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3256 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4146
      Log Koc:  3.618 

 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 = 1.884 (BCF = 76.49)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+009  hours   (1.257E+008 days)
    Half-Life from Model Lake : 3.292E+010  hours   (1.371E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000188        1.27         1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.576           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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