ChemSpider 2D Image | Cycloheptyl sulfamate | C7H15NO3S

Cycloheptyl sulfamate

  • Molecular FormulaC7H15NO3S
  • Average mass193.264 Da
  • Monoisotopic mass193.077271 Da
  • ChemSpider ID4956427

More details:

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

Cycloheptyl sulfamate [ACD/IUPAC Name]
Cycloheptylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de cycloheptyle [French] [ACD/IUPAC Name]
Sulfamic acid, cycloheptyl ester [ACD/Index Name]
60900-58-5 [RN]
Cycloheptylsulfamate [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 143.9±23.2 °C
Index of Refraction: 1.507
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.02
ACD/KOC (pH 5.5): 193.91
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.88
ACD/KOC (pH 7.4): 191.39
Polar Surface Area: 78 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 156.5±5.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000247  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  3930
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -3.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6555
   Biowin2 (Non-Linear Model)     :   0.5657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2680
   Biowin6 (MITI Non-Linear Model):   0.1463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1555
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 5.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5328 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  489.3
      Log Koc:  2.690 

 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 = 0.275 (BCF = 1.882)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      248.8  hours   (10.37 days)
    Half-Life from Model Lake :       2831  hours   (118 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            24.4         1000       
   Water     40.6            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 373 hr

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