ChemSpider 2D Image | (7Z)-7-Ethylidene-1a,2,3,4,4a,7-hexahydrocyclopenta[b]oxireno[c]pyridine | C10H13NO

(7Z)-7-Ethylidene-1a,2,3,4,4a,7-hexahydrocyclopenta[b]oxireno[c]pyridine

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID4945227

  • Double-bond stereo - Double-bond stereo

More details:

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

(7Z)-7-Ethyliden-1a,2,3,4,4a,7-hexahydrocyclopenta[b]oxireno[c]pyridin [German] [ACD/IUPAC Name]
(7Z)-7-Ethylidene-1a,2,3,4,4a,7-hexahydrocyclopenta[b]oxireno[c]pyridine [ACD/IUPAC Name]
(7Z)-7-Éthylidène-1a,2,3,4,4a,7-hexahydrocyclopenta[b]oxiréno[c]pyridine [French] [ACD/IUPAC Name]
Cyclopent[b]oxireno[c]pyridine, 7-ethylidene-1a,2,3,4,4a,7-hexahydro-, (7Z)- [ACD/Index Name]
38704-36-8 [RN]
7-Ethylidene-1a α,2,3,7-tetrahydrocyclopent(b)oxireno(c)piperiidine
Dihydroabikoviromycin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 277.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 105.7±16.8 °C
Index of Refraction: 1.590
Molar Refractivity: 47.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.06
Polar Surface Area: 25 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 139.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    Subcooled liquid VP: 0.0308 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):  6.511e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62596 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.849E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -5.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2924
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4123
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0394
 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):  4.11 Pa (0.0308 mm Hg)
  Log Koa (Koawin est  ): 7.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-007 
       Octanol/air (Koa) model:  3.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-005 
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.6661 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.112 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.9
      Log Koc:  2.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.622E+008  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.021E+008  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.008  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.034  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.215 (BCF = 1.641)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+004  hours   (1094 days)
    Half-Life from Model Lake : 2.864E+005  hours   (1.193E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0296          0.41         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 658 hr

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