ChemSpider 2D Image | 2,7,7-trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-pyridin-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide | C31H30N4O2

2,7,7-trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-pyridin-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID4196084

More details:

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

2,7,7-Trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2,7,7-Triméthyl-4-(9-méthyl-9H-carbazol-3-yl)-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
2,7,7-trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-pyridin-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
3-Quinolinecarboxamide, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-2-pyridinyl- [ACD/Index Name]
2,7,7-Trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid pyridin-2-ylamide
2,7,7-trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-(pyridin-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
2,7,7-trimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-N-2-pyridinyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.5±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 144.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4312.94
ACD/KOC (pH 5.5): 13878.70
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4347.72
ACD/KOC (pH 7.4): 13990.65
Polar Surface Area: 76 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 381.3±7.0 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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-017  (Modified Grain method)
    Subcooled liquid VP: 7.05E-014 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):  0.00115
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4967 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3957
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3068  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3987
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4038
 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):  9.4E-012 Pa (7.05E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.1858 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.929 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  6.969E+006
      Log Koc:  6.843 

 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 = 3.578 (BCF = 3783)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.553E+010  hours   (2.314E+009 days)
    Half-Life from Model Lake : 6.058E+011  hours   (2.524E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00331         0.525        1000       
   Water     2.6             4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  40.1            3.89e+004    0          
     Persistence Time: 7.39e+003 hr

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