ChemSpider 2D Image | N-(4-Butylphenyl)-3,3-diphenylpropanamide | C25H27NO

N-(4-Butylphenyl)-3,3-diphenylpropanamide

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID2743580

More details:






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

Benzenepropanamide, N-(4-butylphenyl)-β-phenyl- [ACD/Index Name]
N-(4-Butylphenyl)-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-(4-Butylphényl)-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
348611-41-6 [RN]
AC1MQLD0
AGN-PC-0KVIIB
AKOS003887469
MCULE-7912922297
MolPort-002-840-508
More...

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

AO-548/40327299 [DBID]
ZINC04666263 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 338.6±14.8 °C
Index of Refraction: 1.601
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25549.17
ACD/KOC (pH 5.5): 49702.99
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25549.76
ACD/KOC (pH 7.4): 49704.14
Polar Surface Area: 29 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 329.4±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.26E-009 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):  0.01774
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00094402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2614
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0265
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1539
 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):  8.35E-007 Pa (6.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6847 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+006
      Log Koc:  6.085 

 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 = 4.257 (BCF = 1.807e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.022E+006  hours   (3.342E+005 days)
    Half-Life from Model Lake : 8.751E+007  hours   (3.646E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0454          7            1000       
   Water     2.48            900          1000       
   Soil      38.3            1.8e+003     1000       
   Sediment  59.1            8.1e+003     0          
     Persistence Time: 3.3e+003 hr




                    

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