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ChemSpider 2D Image | N-(3-Pentanyl)-3,3-diphenylpropanamide | C20H25NO

N-(3-Pentanyl)-3,3-diphenylpropanamide

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID1022772

More details:






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

Benzenepropanamide, N-(1-ethylpropyl)-β-phenyl- [ACD/Index Name]
N-(3-Pentanyl)-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-(3-Pentanyl)-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-(3-Pentanyl)-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
349439-47-0 [RN]
MFCD02862215
N-(1-ethylpropyl)-3,3-diphenylpropanamide
N-(1-ethylpropyl)-3,3-diphenyl-propionamide
N-(1-Ethyl-propyl)-3,3-diphenyl-propionamide
N-(pentan-3-yl)-3,3-diphenylpropanamide
More...

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

AJ-292/42062517 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 476.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 291.8±10.6 °C
Index of Refraction: 1.541
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1321.68
ACD/KOC (pH 5.5): 5966.25
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1321.68
ACD/KOC (pH 7.4): 5966.25
Polar Surface Area: 29 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 291.4±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 6.27E-007 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):  1.83
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.908E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1279
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1307
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5781
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8453 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.506E+005
      Log Koc:  5.399 

 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 = 2.774 (BCF = 594.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+006  hours   (6.353E+004 days)
    Half-Life from Model Lake : 1.663E+007  hours   (6.931E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0114          6.78         1000       
   Water     10.2            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  7.84            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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