ChemSpider 2D Image | Diethyl-2-phenylacetamide | C12H17NO

Diethyl-2-phenylacetamide

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID16161

More details:

Featured data source
The Merck Index Online

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

219-400-3 [EINECS]
2431-96-1 [RN]
Benzeneacetamide, N,N-diethyl- [ACD/Index Name]
Diethyl-2-phenylacetamide
N,N-Diethyl-2-phenylacetamid [German] [ACD/IUPAC Name]
N,N-diethyl-2-phenylacetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-phénylacétamide [French] [ACD/IUPAC Name]
N,N-diethylphenylacetamide
[2431-96-1] [RN]
2-09-00-00300 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TTI4PYU0SH [DBID]
384011_ALDRICH [DBID]
AI3-03605 [DBID]
BRN 1867641 [DBID]
C10938 [DBID]
CCRIS 3350 [DBID]
MLS000516055 [DBID]
NSC 8245 [DBID]
NSC8245 [DBID]
SMR000112522 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 308.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 134.3±13.3 °C
Index of Refraction: 1.515
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.94
ACD/KOC (pH 5.5): 296.50
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.94
ACD/KOC (pH 7.4): 296.50
Polar Surface Area: 20 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 192.7±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) =  2.20
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Suryanarayana,MVS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000384  (Modified Grain method)
    BP  (exp database):  169-171 @ 18 mm Hg deg C
    Subcooled liquid VP: 0.00127 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):  432.1
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  602.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.237E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0494
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.3238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2197
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 8.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5389 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  7.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+005  hours   (4399 days)
    Half-Life from Model Lake : 1.152E+006  hours   (4.799E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0561          9            1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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