ChemSpider 2D Image | Cyclopentyl sulfamate | C5H11NO3S

Cyclopentyl sulfamate

  • Molecular FormulaC5H11NO3S
  • Average mass165.211 Da
  • Monoisotopic mass165.045959 Da
  • ChemSpider ID133431

More details:

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

Cyclopentyl sulfamate [ACD/IUPAC Name]
Cyclopentylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de cyclopentyle [French] [ACD/IUPAC Name]
Sulfamic acid, cyclopentyl ester [ACD/Index Name]
6053-67-4 [RN]
637772-41-9 [RN]
CHEMBL150300
MFCD28164149
Sulfamic acid cyclopentyl ester
Sulfamic acid, cyclopentyl ester (9CI)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 283.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 125.0±22.6 °C
Index of Refraction: 1.516
Molar Refractivity: 37.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.91
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.44
Polar Surface Area: 78 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 123.5±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00212  (Modified Grain method)
    Subcooled liquid VP: 0.00587 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):  3.709e+004
       log Kow used: 0.28 (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 :   1.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.6599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.1936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  0.783 Pa (0.00587 mm Hg)
  Log Koa (Koawin est  ): 4.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  6.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  4.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9323 E-12 cm3/molecule-sec
      Half-Life =     2.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.8
      Log Koc:  2.158 

 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 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      403.7  hours   (16.82 days)
    Half-Life from Model Lake :       4512  hours   (188 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.02            52.1         1000       
   Water     45.4            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 363 hr

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