ChemSpider 2D Image | N-[(1S,5S,6S)-5-Hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide | C8H9NO4

N-[(1S,5S,6S)-5-Hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID111334
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Acetamide, N-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]- [ACD/Index Name]
N-[(1S,5S,6S)-5-Hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamid [German] [ACD/IUPAC Name]
N-[(1S,5S,6S)-5-Hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide [ACD/IUPAC Name]
N-[(1S,5S,6S)-5-Hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-én-3-yl]acétamide [French] [ACD/IUPAC Name]
157183-81-8 [RN]
93752-54-6 [RN]
LL C10037α
LL-C 10037α
ll-c10037 α
LL-c10037α

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

Density: 1.5±0.1 g/cm3
Boiling Point: 562.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 293.9±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.28
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.28
Polar Surface Area: 79 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 124.5±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-008  (Modified Grain method)
    Subcooled liquid VP: 6.76E-007 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):  8.121e+004
       log Kow used: -0.22 (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:
       Epoxides
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.5828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6181
   Biowin6 (MITI Non-Linear Model):   0.3808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.01E-005 Pa (6.76E-007 mm Hg)
  Log Koa (Koawin est  ): 14.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  34.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3734 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.058 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.636 (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 Ka (acid-catalyzed) at 25 deg C :  2.407E-005  L/mol-sec
  Ka Half-Life at pH 7:    9123.933  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.475E+012  hours   (3.115E+011 days)
    Half-Life from Model Lake : 8.155E+013  hours   (3.398E+012 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       6.1e-009        3.52         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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