ChemSpider 2D Image | MFCD00387859 | C20H23NO3

MFCD00387859

  • Molecular FormulaC20H23NO3
  • Average mass325.401 Da
  • Monoisotopic mass325.167786 Da
  • ChemSpider ID2107229

More details:






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

2,7,7-Triméthyl-5-oxo-4-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, methyl ester [ACD/Index Name]
Methyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD00387859
2,7,7-TRIMETHYL-5-OXO-4-PH-1,4,5,6,7,8-6H-QUINOLINE-3-CARBOXYLIC ACID ME ESTER
2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester
methyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

BAS 00381144 [DBID]
BIM-0009062.P001 [DBID]
CBMicro_009050 [DBID]
EU-0035125 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.5±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.54
ACD/KOC (pH 5.5): 2695.34
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.57
ACD/KOC (pH 7.4): 2695.51
Polar Surface Area: 55 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 276.4±5.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  73.04
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-010 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)         :   0.9263
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3789
   Biowin6 (MITI Non-Linear Model):   0.1130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4395
 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):  0.000121 Pa (9.04E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7645 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   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): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7025
      Log Koc:  3.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.081 (BCF = 120.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.145E+006  hours   (3.811E+005 days)
    Half-Life from Model Lake : 9.977E+007  hours   (4.157E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0018          0.877        1000       
   Water     11.7            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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