Found 237 results

Search term: MF = 'C_{33}H_{32}N_{2}O_{2}'
ChemSpider 2D Image | N-(1-Acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydro-6-quinolinyl)-4-biphenylcarboxamide | C33H32N2O2

N-(1-Acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydro-6-quinolinyl)-4-biphenylcarboxamide

  • Molecular FormulaC33H32N2O2
  • Average mass488.619 Da
  • Monoisotopic mass488.246368 Da
  • ChemSpider ID9435358

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-(1-acetyl-1,2,3,4-tetrahydro-2,2,4-trimethyl-4-phenyl-6-quinolinyl)- [ACD/Index Name]
N-(1-Acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydro-6-chinolinyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(1-Acétyl-2,2,4-triméthyl-4-phényl-1,2,3,4-tétrahydro-6-quinoléinyl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-(1-Acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydro-6-quinolinyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(1-Acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)biphenyl-4-carboxamide
Biphenyl-4-carboxylic acid (1-acetyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydro-quinolin-6-yl)-amide
CHEMBL192135

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 634.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 148.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82861.73
ACD/KOC (pH 5.5): 115374.91
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82878.75
ACD/KOC (pH 7.4): 115398.60
Polar Surface Area: 49 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 423.8±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-016  (Modified Grain method)
    Subcooled liquid VP: 2.16E-013 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):  0.001409
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2087e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.483E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.8326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1920
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5924
 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):  2.88E-011 Pa (2.16E-013 mm Hg)
  Log Koa (Koawin est  ): 17.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  8.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0979 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+007
      Log Koc:  7.116 

 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 = 4.510 (BCF = 3.239e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+009  hours   (1.266E+008 days)
    Half-Life from Model Lake : 3.314E+010  hours   (1.381E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0258          9.47         1000       
   Water     0.845           4.32e+003    1000       
   Soil      45.3            8.64e+003    1000       
   Sediment  53.8            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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