ChemSpider 2D Image | 2-(1-Naphthylmethyl)oxirane | C13H12O

2-(1-Naphthylmethyl)oxirane

  • Molecular FormulaC13H12O
  • Average mass184.234 Da
  • Monoisotopic mass184.088821 Da
  • ChemSpider ID106435

More details:

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

1-Naphthylpropylene oxide
2-(1-Naphthylmethyl)oxiran [German] [ACD/IUPAC Name]
2-(1-Naphthylmethyl)oxirane [ACD/IUPAC Name]
2-(1-Naphtylméthyl)oxirane [French] [ACD/IUPAC Name]
Oxirane, 2-(1-naphthalenylmethyl)- [ACD/Index Name]
(1-Naphthalenylmethyl)oxirane
2-[(naphthalen-1-yl)methyl]oxirane
2-17-00-00067 [Beilstein]
68884-32-2 [RN]
70766-53-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0137363 [DBID]
CCRIS 1162 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 322.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 143.8±15.5 °C
Index of Refraction: 1.660
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.36
ACD/KOC (pH 5.5): 901.90
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.36
ACD/KOC (pH 7.4): 901.90
Polar Surface Area: 13 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 156.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000557  (Modified Grain method)
    Subcooled liquid VP: 0.00154 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):  86.99
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   1.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3671
   Biowin2 (Non-Linear Model)     :   0.0787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1995
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2915
 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):  0.205 Pa (0.00154 mm Hg)
  Log Koa (Koawin est  ): 7.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  8.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000527 
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.000693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3198 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1110
      Log Koc:  3.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.465E-002  L/mol-sec
  Ka Half-Life at pH 7:      14.989  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.807 (BCF = 64.14)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      632.1  hours   (26.34 days)
    Half-Life from Model Lake :       7009  hours   (292.1 days)

 Removal In Wastewater Treatment:
    Total removal:               8.68  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             4.64         1000       
   Water     18.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.765           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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