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Search term: MF = 'C_{6}H_{11}NO_{3}S'

ChemSpider 2D Image | Methyl [(3S,4R)-4-hydroxytetrahydro-3-thiophenyl]carbamate | C6H11NO3S

Methyl [(3S,4R)-4-hydroxytetrahydro-3-thiophenyl]carbamate

  • Molecular FormulaC6H11NO3S
  • Average mass177.221 Da
  • Monoisotopic mass177.045959 Da
  • ChemSpider ID10034424
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(3S,4R)-4-Hydroxytétrahydro-3-thiophényl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(3S,4R)-tetrahydro-4-hydroxy-3-thienyl]-, methyl ester [ACD/Index Name]
Methyl [(3S,4R)-4-hydroxytetrahydro-3-thiophenyl]carbamate [ACD/IUPAC Name]
Methyl-[(3S,4R)-4-hydroxytetrahydro-3-thiophenyl]carbamat [German] [ACD/IUPAC Name]
(4-Hydroxy-tetrahydro-thiophen-3-yl)-carbamic acid methyl ester
56018-16-7 [RN]
methyl ((3S,4R)-4-hydroxytetrahydrothiophen-3-yl)carbamate
methyl [(3S,4R)-4-hydroxytetrahydrothiophen-3-yl]carbamate
methyl N-[(3S,4R)-4-hydroxythiolan-3-yl]carbamate
N-((3S,4R)-4-hydroxythiolan-3-yl)methoxycarboxamide

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

ZINC00243933 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 169.3±27.9 °C
Index of Refraction: 1.554
Molar Refractivity: 42.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.56
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.55
Polar Surface Area: 84 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 133.5±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000401 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):  7.624e+004
       log Kow used: -0.15 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -11.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3673
   Biowin6 (MITI Non-Linear Model):   0.2821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7282
 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):  0.0535 Pa (0.000401 mm Hg)
  Log Koa (Koawin est  ): 11.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-005 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00447 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3252 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00325 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.964E+010  hours   (1.235E+009 days)
    Half-Life from Model Lake : 3.233E+011  hours   (1.347E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.18e-007       6.88         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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