ChemSpider 2D Image | (1aR,7bS)-1a,2,3,7b-Tetrahydronaphtho[1,2-b]oxirene | C10H10O

(1aR,7bS)-1a,2,3,7b-Tetrahydronaphtho[1,2-b]oxirene

  • Molecular FormulaC10H10O
  • Average mass146.186 Da
  • Monoisotopic mass146.073166 Da
  • ChemSpider ID9291325
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1aR,7bS)-1a,2,3,7b-Tetrahydronaphtho[1,2-b]oxiren [German] [ACD/IUPAC Name]
(1aR,7bS)-1a,2,3,7b-Tetrahydronaphtho[1,2-b]oxirene [ACD/IUPAC Name]
(1aR,7bS)-1a,2,3,7b-Tétrahydronaphto[1,2-b]oxirène [French] [ACD/IUPAC Name]
2461-34-9 [RN]
24825-01-2 [RN]
Naphth[1,2-b]oxirene, 1a,2,3,7b-tetrahydro-, (1aR,7bS)- [ACD/Index Name]
#N/A
1,2-EPOXYTETRALIN, (±)-
1,2-EPOXYTETRALIN, (1S,2R)-
MFCD31665676
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4Z9CF52D1 [DBID]
UNII:E4Z9CF52D1 [DBID]
V5RIP7UGL0 [DBID]
UNII:V5RIP7UGL0 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 250.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 100.9±14.9 °C
Index of Refraction: 1.593
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.61
ACD/KOC (pH 5.5): 324.33
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.61
ACD/KOC (pH 7.4): 324.33
Polar Surface Area: 13 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 126.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  648.2
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3853
   Biowin2 (Non-Linear Model)     :   0.1279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7926  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.2542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0278
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 6.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  2.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0415 E-12 cm3/molecule-sec
      Half-Life =     1.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.6
      Log Koc:  2.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.323E+003  L/mol-sec
  Ka Half-Life at pH 7:      26.720  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.13)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      114.1  hours   (4.756 days)
    Half-Life from Model Lake :       1347  hours   (56.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             28.4         1000       
   Water     27.3            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 448 hr




                    

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