ChemSpider 2D Image | N-Benzhydryl-succinamic acid | C17H17NO3

N-Benzhydryl-succinamic acid

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID214298

More details:

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

4-((diphenylmethyl)amino)-4-oxobutanoic acid
4-(benzhydrylamino)-4-oxobutanoic acid
4-[(Diphenylmethyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(Diphenylmethyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
6622-07-7 [RN]
Acide 4-[(diphénylméthyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(diphenylmethyl)amino]-4-oxo- [ACD/Index Name]
N-Benzhydryl-succinamic acid
[6622-07-7] [RN]
10517-64-3 [RN]
More...

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

AIDS124932 [DBID]
AIDS-124932 [DBID]
BAS 00821005 [DBID]
MFCD01175776 [DBID]
NCIOpen2_002345 [DBID]
NSC 56474 [DBID]
NSC56474 [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: 554.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.0±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 45.76
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 236.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.28E-008 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):  139.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1517
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9275  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.2124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0221
 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):  7.04E-006 Pa (5.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8194 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2196
      Log Koc:  3.342 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.237E+011  hours   (2.599E+010 days)
    Half-Life from Model Lake : 6.804E+012  hours   (2.835E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       6.92e-007       9.57         1000       
   Water     19.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 746 hr

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