ChemSpider 2D Image | 4-BENZYLOXY-3-NITRO-STYRENOXIDE | C15H13NO4

4-BENZYLOXY-3-NITRO-STYRENOXIDE

  • Molecular FormulaC15H13NO4
  • Average mass271.268 Da
  • Monoisotopic mass271.084473 Da
  • ChemSpider ID9131828

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

2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane
2-[4-(Benzyloxy)-3-nitrophenyl]oxiran [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-nitrophenyl]oxirane [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-nitrophényl]oxirane [French] [ACD/IUPAC Name]
4-BENZYLOXY-3-NITRO-STYRENOXIDE
51582-41-3 [RN]
Oxirane, 2-[3-nitro-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
(R)-2-(4-(Benzyloxy)-3-nitrophenyl)oxirane
[3-Nitro-4-(phenylmethoxy)phenyl]-oxirane
[51582-41-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 195.6±30.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.59
    ACD/KOC (pH 5.5): 601.58
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.59
    ACD/KOC (pH 7.4): 601.58
    Polar Surface Area: 68 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 205.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  13.67
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -8.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2260
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0967
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2079 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1827
      Log Koc:  3.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.760 (BCF = 57.59)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.269E+006  hours   (2.196E+005 days)
    Half-Life from Model Lake : 5.748E+007  hours   (2.395E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00147         18.1         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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