ChemSpider 2D Image | 1-[4-(1-Azepanylsulfonyl)phenyl]-3-(3-chlorophenyl)urea | C19H22ClN3O3S

1-[4-(1-Azepanylsulfonyl)phenyl]-3-(3-chlorophenyl)urea

  • Molecular FormulaC19H22ClN3O3S
  • Average mass407.914 Da
  • Monoisotopic mass407.107025 Da
  • ChemSpider ID1031864

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

1-[4-(1-Azepanylsulfonyl)phenyl]-3-(3-chlorophenyl)urea [ACD/IUPAC Name]
1-[4-(1-Azépanylsulfonyl)phényl]-3-(3-chlorophényl)urée [French] [ACD/IUPAC Name]
1-[4-(1-Azepanylsulfonyl)phenyl]-3-(3-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]- [ACD/Index Name]
{[4-(azaperhydroepinylsulfonyl)phenyl]amino}-N-(3-chlorophenyl)carboxamide
1-(4-(azepan-1-ylsulfonyl)phenyl)-3-(3-chlorophenyl)urea
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3-chlorophenyl)urea
1-[4-(Azepane-1-sulfonyl)-phenyl]-3-(3-chloro-phenyl)-urea
1-[4-(AZEPANE-1-SULFONYL)PHENYL]-3-(3-CHLOROPHENYL)UREA
1H-azepine, 1-[[4-[[[(3-chlorophenyl)amino]carbonyl]amino]phenyl]sulfonyl]hexahydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42548516 [DBID]
ZINC01003810 [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: 1.644
    Molar Refractivity: 106.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1605.21
    ACD/KOC (pH 5.5): 6856.74
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1605.18
    ACD/KOC (pH 7.4): 6856.62
    Polar Surface Area: 87 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 294.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.378
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02858 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 :   4.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3709
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0911  (months      )
   Biowin4 (Primary Survey Model) :   3.0939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3111
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0497
 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):  5.2E-008 Pa (3.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.7 
       Octanol/air (Koa) model:  4.67E+003 
   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 =  66.1486 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.940 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    :  4.573E+004
      Log Koc:  4.660 

 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 = 2.780 (BCF = 602.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.776E+010  hours   (1.157E+009 days)
    Half-Life from Model Lake : 3.028E+011  hours   (1.262E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000698        3.88         1000       
   Water     7.66            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  7.92            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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