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Search term: YPMDVYICJHXBSE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C23H30N2O3

Ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID2270551

More details:

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

3-Quinolinecarboxylic acid, 4-[4-(dimethylamino)phenyl]-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, ethyl ester [ACD/Index Name]
4-[4-(Diméthylamino)phényl]-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Ethyl-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-(4-(dimethylamino)phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate

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

AG-664/02680031 [DBID]
BAS 01039387 [DBID]
EU-0035201 [DBID]
MLS000058209 [DBID]
SMR000060055 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.7±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 551.93
ACD/KOC (pH 5.5): 2994.78
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 689.58
ACD/KOC (pH 7.4): 3741.67
Polar Surface Area: 59 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 330.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-010  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  8.852
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  4.441E-011 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)         :   0.5658
   Biowin2 (Non-Linear Model)     :   0.2582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9543  (months      )
   Biowin4 (Primary Survey Model) :   3.0359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1662
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7703
 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):  8.55E-006 Pa (6.41E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.1123 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.748 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6036
      Log Koc:  3.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.595 (BCF = 394)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.579E+007  hours   (1.074E+006 days)
    Half-Life from Model Lake : 2.813E+008  hours   (1.172E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0031          0.522        1000       
   Water     9.09            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  5.35            1.3e+004     0          
     Persistence Time: 2.59e+003 hr


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