ChemSpider 2D Image | [(3aR,5aS,8aS,8bS)-7,7-Diethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate | C11H19NO10S2

[(3aR,5aS,8aS,8bS)-7,7-Diethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate

  • Molecular FormulaC11H19NO10S2
  • Average mass389.399 Da
  • Monoisotopic mass389.045044 Da
  • ChemSpider ID8867091

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3aR,5aS,8aS,8bS)-7,7-Diethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate [ACD/IUPAC Name]
[(3aR,5aS,8aS,8bS)-7,7-Diethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de [(3aR,5aS,8aS,8bS)-7,7-diéthyl-2,2-dioxydotétrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]méthyle [French] [ACD/IUPAC Name]
Sulfamic acid, [(3aR,5aS,8aS,8bS)-7,7-diethyltetrahydro-2,2-dioxido-5aH-1,3,2-dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL283703/
Sulfamic acid (3aR,5aS,8aS,8bS)-7,7-diethyl-2,2-dioxo-tetrahydro-2λ*6*-[1,3,2]dioxathiolo[4,5-d][1,3]dioxalo[4,5-b]pyran-5a-ylmethyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 545.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.8±32.9 °C
Index of Refraction: 1.523
Molar Refractivity: 78.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.65
ACD/KOC (pH 5.5): 149.28
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.02
Polar Surface Area: 166 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 257.2±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  6.999e+004
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3439e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -15.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8478
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   2.9498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1005
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6870
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 13.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  8.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4035 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.045E+013  hours   (2.102E+012 days)
    Half-Life from Model Lake : 5.504E+014  hours   (2.293E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23e-008       4.99         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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