ChemSpider 2D Image | BENZALAMIDE | C11H13NO

BENZALAMIDE

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID4522265

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Methyl-4-phenyl-3-butenamid [German] [ACD/IUPAC Name]
(3E)-3-Méthyl-4-phényl-3-buténamide [French] [ACD/IUPAC Name]
(3E)-3-Methyl-4-phenyl-3-butenamide [ACD/IUPAC Name]
(3E)-3-Methyl-4-phenylbut-3-enamide
(E)-?-benzalbutyramide
3-Butenamide, 3-methyl-4-phenyl-, (3E)- [ACD/Index Name]
3-Methyl-4-phenylbut-3-enamide
7236-47-7 [RN]
b-Benzalbutyramide
b-Benzylidenebutyramide
More...

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

500AC5XYXO [DBID]
NCL11JK5LF [DBID]
CCRIS 4693 [DBID]
UNII:500AC5XYXO [DBID]
UNII:NCL11JK5LF [DBID]
UNII-NCL11JK5LF [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.1±24.8 °C
Index of Refraction: 1.583
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.65
ACD/KOC (pH 5.5): 189.29
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.65
ACD/KOC (pH 7.4): 189.30
Polar Surface Area: 43 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 164.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    MP  (exp database):  133 deg C
    Subcooled liquid VP: 0.000176 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):  1497
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2564.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0024
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4146
   Biowin6 (MITI Non-Linear Model):   0.3615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1179
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 9.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.000423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5697 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1256
      Log Koc:  3.099 

 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 = 0.732 (BCF = 5.4)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.525E+005  hours   (3.135E+004 days)
    Half-Life from Model Lake : 8.209E+006  hours   (3.42E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0125          0.279        1000       
   Water     27.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 549 hr

Click to predict properties on the Chemicalize site


Advertisement