ChemSpider 2D Image | Diethyl (2-nitro-1-phenylethyl)malonate | C15H19NO6

Diethyl (2-nitro-1-phenylethyl)malonate

  • Molecular FormulaC15H19NO6
  • Average mass309.315 Da
  • Monoisotopic mass309.121246 Da
  • ChemSpider ID277442

More details:

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

(2-Nitro-1-phényléthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (2-nitro-1-phenylethyl)malonate [ACD/IUPAC Name]
diethyl 2-(2-nitro-1-phenylethyl)malonate
Diethyl-(2-nitro-1-phenylethyl)malonat [German] [ACD/IUPAC Name]
MFCD02941009 [MDL number]
Propanedioic acid, 2-(2-nitro-1-phenylethyl)-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-(2-nitro-1-phenylethyl)propanedioate
22975-21-9 [RN]
diethyl 2-(2-nitro-1-phenylethyl)propane-1,3-dioate
diethyl 2-(2-nitro-1-phenylethyl)propanedioate
More...

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

NSC229048 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 171.8±30.7 °C
Index of Refraction: 1.513
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.21
ACD/KOC (pH 5.5): 802.00
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 61.71
ACD/KOC (pH 7.4): 617.06
Polar Surface Area: 98 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 258.7±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  28.2
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1314
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6091
   Biowin6 (MITI Non-Linear Model):   0.6408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5924
 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):  0.00648 Pa (4.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.0373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6427 E-12 cm3/molecule-sec
      Half-Life =     1.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  912.8
      Log Koc:  2.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
  Kb Half-Life at pH 8:     337.957  years  
  Kb Half-Life at pH 7:    3379.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.279 (BCF = 18.99)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+007  hours   (7.175E+005 days)
    Half-Life from Model Lake : 1.878E+008  hours   (7.827E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000496        29.7         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement