ChemSpider 2D Image | Octyl sulfamate | C8H19NO3S

Octyl sulfamate

  • Molecular FormulaC8H19NO3S
  • Average mass209.306 Da
  • Monoisotopic mass209.108566 Da
  • ChemSpider ID9292433

More details:

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

Octyl sulfamate [ACD/IUPAC Name]
Octylsulfamat [German] [ACD/IUPAC Name]
Sulfamate d'octyle [French] [ACD/IUPAC Name]
Sulfamic acid, octyl ester [ACD/Index Name]
282725-75-1 [RN]
aliphatic sulfamate, 1
BOW
Sulfamic acid octyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 305.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.5±23.2 °C
Index of Refraction: 1.468
Molar Refractivity: 53.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.92
ACD/KOC (pH 5.5): 1238.17
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.58
ACD/KOC (pH 7.4): 1226.89
Polar Surface Area: 78 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 191.7±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.000743 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):  859.1
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.033E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -3.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.8676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0350  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4358
   Biowin6 (MITI Non-Linear Model):   0.3797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 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):  0.0991 Pa (0.000743 mm Hg)
  Log Koa (Koawin est  ): 5.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  5.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  4.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1855 E-12 cm3/molecule-sec
      Half-Life =     1.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  883.2
      Log Koc:  2.946 

 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 = 0.796 (BCF = 6.249)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.86  hours   (3.619 days)
    Half-Life from Model Lake :       1069  hours   (44.54 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            27.9         1000       
   Water     32              360          1000       
   Soil      65.4            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 410 hr

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