ChemSpider 2D Image | (2R,3R)-2-(4-Nitrophenyl)-3-propyloxirane | C11H13NO3

(2R,3R)-2-(4-Nitrophenyl)-3-propyloxirane

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID2338826

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-(4-Nitrophenyl)-3-propyloxiran [German] [ACD/IUPAC Name]
(2R,3R)-2-(4-Nitrophenyl)-3-propyloxirane [ACD/IUPAC Name]
(2R,3R)-2-(4-Nitrophényl)-3-propyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-(4-nitrophenyl)-3-propyl-, (2R,3R)- [ACD/Index Name]
Oxirane, 2-(4-nitrophenyl)-3-propyl-, trans-
(2R,3R)-2-(4-NITROPHENYL)-3-PROPYL-OXIRANE
1,2-epoxy-1-(4-nitrophenyl)pentane
1,2-Epoxy-3-(paranitrophenyl)propane
118584-57-9 [RN]
ENP5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 147.3±26.5 °C
Index of Refraction: 1.553
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.06
ACD/KOC (pH 5.5): 531.33
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.06
ACD/KOC (pH 7.4): 531.33
Polar Surface Area: 58 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 174.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  65.64
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0035
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0443
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0280
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 8.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  4.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.00345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9565 E-12 cm3/molecule-sec
      Half-Life =     2.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.3
      Log Koc:  2.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.812E+004  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.248E+003  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       6.374  minutes  [cis-isomer]
  Ka Half-Life at pH 7:      27.192  minutes  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.461 (BCF = 28.9)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9408  hours   (392 days)
    Half-Life from Model Lake : 1.028E+005  hours   (4281 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.474           64.9         1000       
   Water     15.8            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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