ChemSpider 2D Image | 2-Oxiranylmethyl 4-(2-oxiranylmethoxy)benzoate | C13H14O5

2-Oxiranylmethyl 4-(2-oxiranylmethoxy)benzoate

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID99594

More details:






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

230-320-8 [EINECS]
2-Oxiranylmethyl 4-(2-oxiranylmethoxy)benzoate [ACD/IUPAC Name]
2-Oxiranylmethyl-4-(2-oxiranylmethoxy)benzoat [German] [ACD/IUPAC Name]
4-(2-Oxiranylméthoxy)benzoate de 2-oxiranylméthyle [French] [ACD/IUPAC Name]
7042-93-5 [RN]
Benzoic acid, 4-(oxiranylmethoxy)-, oxiranylmethyl ester [ACD/Index Name]
(8S,9S,10R,11S,13S,14S)-11-Hydroxy-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
OXIRAN-2-YLMETHYL 4-(OXIRAN-2-YLMETHOXY)BENZOATE
OXIRANYLMETHYL A-OXIRANYL-P-ANISATE
oxiranylmethyl α-oxiranyl-p-anisate

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

UP-671 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 182.0±20.4 °C
Index of Refraction: 1.564
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 91.59
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 91.59
Polar Surface Area: 61 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 191.9±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000238 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):  3376
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7572.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-011  atm-m3/mole
   Group Method:   2.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -8.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2398
   Biowin2 (Non-Linear Model)     :   0.2543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7056
   Biowin6 (MITI Non-Linear Model):   0.6009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1806
 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):  0.0317 Pa (0.000238 mm Hg)
  Log Koa (Koawin est  ): 9.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-005 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0034 
       Mackay model           :  0.00751 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7939 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00545 (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 Kb for pH > 8 at 25 deg C :  2.577E-002  L/mol-sec
  Kb Half-Life at pH 8:     311.302  days   
  Kb Half-Life at pH 7:       8.523  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.100E-003  L/mol-sec
  Ka Half-Life at pH 7:     199.579  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.037E+007  hours   (1.265E+006 days)
    Half-Life from Model Lake : 3.313E+008  hours   (1.38E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000396        15.3         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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