ChemSpider 2D Image | MFCD00901858 | C6H7NO3S

MFCD00901858

  • Molecular FormulaC6H7NO3S
  • Average mass173.190 Da
  • Monoisotopic mass173.014664 Da
  • ChemSpider ID9205482

More details:






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

19792-91-7 [RN]
MFCD00901858
Phenyl sulfamate [ACD/IUPAC Name]
Phenylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de phényle [French] [ACD/IUPAC Name]
Sulfamic acid, phenyl ester [ACD/Index Name]
sulfamic acid phenyl ester

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 311.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 142.1±23.2 °C
    Index of Refraction: 1.588
    Molar Refractivity: 40.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.77
    ACD/KOC (pH 5.5): 72.17
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 68.82
    Polar Surface Area: 78 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 121.6±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) =  0.51
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  307.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  91.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000299  (Modified Grain method)
        Subcooled liquid VP: 0.00129 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):  2.171e+004
           log Kow used: 0.51 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7042e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.04E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.138E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.51  (KowWin est)
      Log Kaw used:  -4.686  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.196
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7932
       Biowin2 (Non-Linear Model)     :   0.9128
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8385  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2380
       Biowin6 (MITI Non-Linear Model):   0.1332
     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):  0.172 Pa (0.00129 mm Hg)
      Log Koa (Koawin est  ): 5.196
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.74E-005 
           Octanol/air (Koa) model:  3.85E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00063 
           Mackay model           :  0.00139 
           Octanol/air (Koa) model:  3.08E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.5040 E-12 cm3/molecule-sec
          Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.969 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  265.3
          Log Koc:  2.424 
    
     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: 0.51 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1530  hours   (63.76 days)
        Half-Life from Model Lake :  1.68E+004  hours   (700.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.35            11.9         1000       
       Water     45.5            360          1000       
       Soil      53              720          1000       
       Sediment  0.0858          3.24e+003    0          
         Persistence Time: 362 hr
    
    
    
    
                        

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