ChemSpider 2D Image | 2-{[(2-Methylphenyl)(phenyl)methoxy]methyl}oxirane | C17H18O2

2-{[(2-Methylphenyl)(phenyl)methoxy]methyl}oxirane

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID2553157

More details:

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

19574-83-5 [RN]
2-{[(2-Methylphenyl)(phenyl)methoxy]methyl}oxiran [German] [ACD/IUPAC Name]
2-{[(2-Methylphenyl)(phenyl)methoxy]methyl}oxirane [ACD/IUPAC Name]
2-{[(2-Méthylphényl)(phényl)méthoxy]méthyl}oxirane [French] [ACD/IUPAC Name]
Oxirane, 2-[[(2-methylphenyl)phenylmethoxy]methyl]- [ACD/Index Name]
2-((Phenyl(o-tolyl)methoxy)methyl)oxirane
2-([(2-METHYLPHENYL)(PHENYL)METHOXY]METHYL)OXIRANE
MFCD06357346 [MDL number]
Oxirane,2-[[(2-methylphenyl)phenylmethoxy]methyl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 372.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 145.2±24.6 °C
Index of Refraction: 1.574
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 779.15
ACD/KOC (pH 5.5): 4087.18
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.15
ACD/KOC (pH 7.4): 4087.18
Polar Surface Area: 22 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 229.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  23.13
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1145
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1457
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7124
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 9.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.00142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2274 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1156
      Log Koc:  3.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.507E-003  L/mol-sec
  Ka Half-Life at pH 7:      87.596  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.992 (BCF = 98.17)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.968E+004  hours   (2903 days)
    Half-Life from Model Lake : 7.603E+005  hours   (3.168E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0763          8.49         1000       
   Water     13.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.946           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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