ChemSpider 2D Image | MFCD00034794 | C7H8N2O3S

MFCD00034794

  • Molecular FormulaC7H8N2O3S
  • Average mass200.215 Da
  • Monoisotopic mass200.025558 Da
  • ChemSpider ID106149

More details:

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

1-(PHENYLSULFONYL)UREA
252-441-5 [EINECS]
35207-08-0 [RN]
Benzenesulfonamide, N-(aminocarbonyl)- [ACD/Index Name]
MFCD00034794
N-(aminocarbonyl)benzenesulfonamide
N-Carbamoylbenzenesulfonamide [ACD/IUPAC Name]
N-Carbamoylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Carbamoylbenzolsulfonamid [German] [ACD/IUPAC Name]
(benzenesulfonyl)urea
More...

    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: 1.591
    Molar Refractivity: 47.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.29
    ACD/LogD (pH 7.4): -1.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 140.8±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) =  -0.08
    Log Kow (Exper. database match) =  0.28
       Exper. Ref:  Cloux,JL et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  1233
       log Kow used: 0.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4269.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (exp database)
  Log Kaw used:  -8.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4169 E-12 cm3/molecule-sec
      Half-Life =     4.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.7
      Log Koc:  2.003 

 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: 0.28 (expkow database)

 Volatilization from Water:
    Henry LC:  4.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.853E+007  hours   (7.722E+005 days)
    Half-Life from Model Lake : 2.022E+008  hours   (8.424E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00108         106          1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


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