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ChemSpider 2D Image | Ethyl sulfamate | C2H7NO3S

Ethyl sulfamate

  • Molecular FormulaC2H7NO3S
  • Average mass125.147 Da
  • Monoisotopic mass125.014664 Da
  • ChemSpider ID128570

More details:






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

Ethyl sulfamate [ACD/IUPAC Name]
Ethylsulfamat [German] [ACD/IUPAC Name]
Sulfamate d'éthyle [French] [ACD/IUPAC Name]
Sulfamic acid, ethyl ester [ACD/Index Name]
4403-49-0 [RN]
CHEMBL149514
MFCD31800422
Sulfamic acid ethyl ester
SULFAMOYLOXYETHANE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 211.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.4±22.6 °C
Index of Refraction: 1.462
Molar Refractivity: 25.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.45
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.34
Polar Surface Area: 78 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 92.6±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) =  -1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0834  (Modified Grain method)
    Subcooled liquid VP: 0.118 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):  6.915e+005
       log Kow used: -1.00 (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 :   1.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (KowWin est)
  Log Kaw used:  -4.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.7741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3897
   Biowin6 (MITI Non-Linear Model):   0.3457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 3.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  3.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  2.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8211 E-12 cm3/molecule-sec
      Half-Life =    13.027 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.44
      Log Koc:  1.351 

 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: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        363  hours   (15.12 days)
    Half-Life from Model Lake :       4054  hours   (168.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.8             313          1000       
   Water     44.6            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 384 hr




                    

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