ChemSpider 2D Image | S-NEPC | C16H13NO6

S-NEPC

  • Molecular FormulaC16H13NO6
  • Average mass315.277 Da
  • Monoisotopic mass315.074280 Da
  • ChemSpider ID17339135

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2,3-Epoxy-3-phenylpropyl 4-nitrophenyl carbonate
(S)-NEPC
147349-28-8 [RN]
4-Nitrophenyl (2S,3S)-2,3-epoxy-3-phenylpropyl carbonate
4-Nitrophenyl [(2S,3S)-3-phenyl-2-oxiranyl]methyl carbonate [ACD/IUPAC Name]
4-Nitrophenyl-[(2S,3S)-3-phenyl-2-oxiranyl]methylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 4-nitrophényle et de [(2S,3S)-3-phényl-2-oxiranyl]méthyle [French] [ACD/IUPAC Name]
Carbonic acid, 4-nitrophenyl [(2S,3S)-3-phenyloxiranyl]methyl ester [ACD/Index Name]
MFCD06858332
S-NEPC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04088_FLUKA [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: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 218.0±30.7 °C
Index of Refraction: 1.605
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.81
ACD/KOC (pH 5.5): 666.27
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.81
ACD/KOC (pH 7.4): 666.27
Polar Surface Area: 94 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 229.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  33.42
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0731
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1774
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3646 E-12 cm3/molecule-sec
      Half-Life =     1.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2792
      Log Koc:  3.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.816E+000  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.363E+000  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      13.794  days     [cis-isomer]
  Ka Half-Life at pH 7:      58.841  days     [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.58E+006  hours   (2.742E+005 days)
    Half-Life from Model Lake : 7.178E+007  hours   (2.991E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00238         34.8         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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