ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2,2-diphenylacetamide | C22H25NO

N-[2-(1-Cyclohexen-1-yl)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC22H25NO
  • Average mass319.440 Da
  • Monoisotopic mass319.193604 Da
  • ChemSpider ID1030766

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

Benzeneacetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
315675-22-0 [RN]
AGN-PC-0K28XQ
ARONIS021783
benzeneacetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-a-phenyl-
MFCD01971341
N-(2-cyclohex-1-en-1-ylethyl)-2,2-diphenylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14789040 [DBID]
MLS000572495 [DBID]
SMR000194453 [DBID]
TimTec1_001980 [DBID]
ZINC01001803 [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: 523.3±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 319.2±14.8 °C
    Index of Refraction: 1.572
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3015.46
    ACD/KOC (pH 5.5): 10767.51
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3015.46
    ACD/KOC (pH 7.4): 10767.53
    Polar Surface Area: 29 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 298.8±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-010  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  0.1026
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1165
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1448
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8327
 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):  8.76E-006 Pa (6.57E-008 mm Hg)
  Log Koa (Koawin est  ): 13.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  7.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0896 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.667E+005
      Log Koc:  5.985 

 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 = 3.776 (BCF = 5964)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+006  hours   (8.196E+004 days)
    Half-Life from Model Lake : 2.146E+007  hours   (8.941E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.00838         0.498        1000       
   Water     4.84            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

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