ChemSpider 2D Image | MFCD00751260 | C15H15NO

MFCD00751260

  • Molecular FormulaC15H15NO
  • Average mass225.286 Da
  • Monoisotopic mass225.115356 Da
  • ChemSpider ID588378

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzamide, N-[(1R)-1-phenylethyl]- [ACD/Index Name]
MFCD00751260
N-(1-Phenyl-ethyl)-benzamide
N-[(1R)-1-Phenylethyl]benzamid [German] [ACD/IUPAC Name]
N-[(1R)-1-Phenylethyl]benzamide [ACD/IUPAC Name]
N-[(1R)-1-Phényléthyl]benzamide [French] [ACD/IUPAC Name]
 
 ® -(+)-N-Benzoyl-a-methylbenzylamine
-(+)-N-Benzoyl-a-methylbenzylamine
(R)-(+)-N-BENZOYL-a-METHYLBENZYLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00038450 [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: 422.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 254.9±7.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.29
    ACD/KOC (pH 5.5): 700.49
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.29
    ACD/KOC (pH 7.4): 700.49
    Polar Surface Area: 29 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 207.7±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  46.27
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.145E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1066
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2414
   Biowin6 (MITI Non-Linear Model):   0.1667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2962
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0247 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4978
      Log Koc:  3.697 

 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 = 1.864 (BCF = 73.05)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+006  hours   (7.028E+004 days)
    Half-Life from Model Lake :  1.84E+007  hours   (7.667E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00419         12.8         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.581           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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