ChemSpider 2D Image | 2-((4-Nitrophenoxy)methyl)oxirane | C9H9NO4

2-((4-Nitrophenoxy)methyl)oxirane

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID20045

More details:






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

1,2-Epoxy-3-(p-Nitrophenoxy)propane
1,2-Epoxy-3-(P-Nitrophenoxy)-Propane
1,2-EPOXY-3-(P-NITROPHENOXY)PROPANE, (R)-
1,2-EPOXY-3-(P-NITROPHENOXY)PROPANE, (S)-
2-((4-Nitrophenoxy)methyl)oxirane
2-[(4-Nitrophenoxy)methyl]oxiran [German] [ACD/IUPAC Name]
2-[(4-Nitrophenoxy)methyl]oxirane [ACD/IUPAC Name]
2-[(4-Nitrophénoxy)méthyl]oxirane [French] [ACD/IUPAC Name]
226-057-3 [EINECS]
5255-75-4 [RN]
More...

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

96071991U0 [DBID]
UNII:96071991U0 [DBID]
49IWT8U7IB [DBID]
AIDS045027 [DBID]
AIDS-045027 [DBID]
C04274 [DBID]
CCRIS 4693 [DBID]
CCRIS 6429 [DBID]
CHEBI:508 [DBID]
NSC 1733 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 351.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 177.1±21.5 °C
Index of Refraction: 1.578
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.28
ACD/KOC (pH 5.5): 144.14
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 144.14
Polar Surface Area: 68 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 145.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000468  (Modified Grain method)
    Subcooled liquid VP: 0.0019 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):  1130
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1002.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-009  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -6.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1341
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1065
 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):  0.253 Pa (0.0019 mm Hg)
  Log Koa (Koawin est  ): 8.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  5.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000428 
       Mackay model           :  0.000946 
       Octanol/air (Koa) model:  0.00473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1936 E-12 cm3/molecule-sec
      Half-Life =     1.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.38
      Log Koc:  1.676 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
  Ka Half-Life at pH 7:     249.834  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.402 (BCF = 2.524)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+005  hours   (1.253E+004 days)
    Half-Life from Model Lake : 3.281E+006  hours   (1.367E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0313          25.2         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement