ChemSpider 2D Image | MFCD00094965 | C16H21NO5

MFCD00094965

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID215057

More details:






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

3235-26-5 [RN]
Acétamido(benzyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-acetamido-2-benzylmalonate
Diethyl acetamido(benzyl)malonate [ACD/IUPAC Name]
Diethyl-acetamido(benzyl)malonat [German] [ACD/IUPAC Name]
MFCD00094965
Propanedioic acid, 2-(acetylamino)-2-(phenylmethyl)-, diethyl ester [ACD/Index Name]
2-Acetylamino-2-benzyl-malonic acid diethyl ester
37359-39-0 [RN]
5440-54-0 [RN]
More...

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

BAS 00287216 [DBID]
BIM-0017617.P001 [DBID]
CBMicro_017765 [DBID]
MLS000526135 [DBID]
NCIOpen2_007434 [DBID]
NSC58075 [DBID]
SMR000116609 [DBID]
ZINC01688888 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.4±28.7 °C
Index of Refraction: 1.511
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.52
ACD/KOC (pH 5.5): 439.12
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.52
ACD/KOC (pH 7.4): 439.11
Polar Surface Area: 82 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 267.3±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  238
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2570 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -10.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1586
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7650
   Biowin6 (MITI Non-Linear Model):   0.7727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2898
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9193 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.3
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.805 (BCF = 6.388)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+009  hours   (8.146E+007 days)
    Half-Life from Model Lake : 2.133E+010  hours   (8.887E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       7.32e-006       17.2         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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