ChemSpider 2D Image | RR0511000 | C10H9NO5

RR0511000

  • Molecular FormulaC10H9NO5
  • Average mass223.182 Da
  • Monoisotopic mass223.048065 Da
  • ChemSpider ID9043186

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-(-)-GLYCIDYL 4-NITROBENZOATE
(2R)-2-Oxiranylmethyl 4-nitrobenzoate [ACD/IUPAC Name]
(2R)-2-Oxiranylmethyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
(2R)-Oxiran-2-ylmethyl 4-nitrobenzoate
(R)-(-)-Glycidyl 4-nitrobenzoate
(R)-(-)-Oxirane-2-methanol 4-nitrobenzoate
(R)-GLYCIDYL 4-NITROBENZOATE
106268-95-5 [RN]
2-Oxiranemethanol, 4-nitrobenzoate, (2R)- [ACD/Index Name]
4-Nitrobenzoate de (2R)-2-oxiranylméthyle [French] [ACD/IUPAC Name]
More...

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

5278590 [DBID]
300438_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 383.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 187.5±22.9 °C
Index of Refraction: 1.585
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.16
ACD/KOC (pH 5.5): 182.95
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.16
ACD/KOC (pH 7.4): 182.95
Polar Surface Area: 85 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 159.5±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000375 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):  1310
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-010  atm-m3/mole
   Group Method:   5.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -7.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.1172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3202
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1003
 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):  0.05 Pa (0.000375 mm Hg)
  Log Koa (Koawin est  ): 9.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  0.000313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.0245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3914 E-12 cm3/molecule-sec
      Half-Life =     4.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.19
      Log Koc:  1.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.574E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.245  days   
  Kb Half-Life at pH 7:      22.448  days   

  Total Ka (acid-catalyzed) at 25 deg C :  2.214E-004  L/mol-sec
  Ka Half-Life at pH 7:     992.160  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.213 (BCF = 1.633)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.945E+006  hours   (1.227E+005 days)
    Half-Life from Model Lake : 3.213E+007  hours   (1.339E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00371         107          1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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