ChemSpider 2D Image | Pentyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C25H31NO5

Pentyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC25H31NO5
  • Average mass425.517 Da
  • Monoisotopic mass425.220215 Da
  • ChemSpider ID2347600

More details:

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

3-Quinolinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, pentyl ester [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de pentyle [French] [ACD/IUPAC Name]
Pentyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Pentyl-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Benzo[1,3]dioxol-5-yl-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid pentyl ester
pentyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
pentyl 4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate
pentyl 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-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-690/33423037 [DBID]
BAS 00120939 [DBID]
EU-0068531 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.5±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3762.85
ACD/KOC (pH 5.5): 12616.57
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3763.08
ACD/KOC (pH 7.4): 12617.34
Polar Surface Area: 74 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 349.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-011  (Modified Grain method)
    Subcooled liquid VP: 5.42E-009 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):  5.052
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.256E-012 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)         :   0.1096
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3010
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1286
 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):  7.23E-007 Pa (5.42E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 429.6768 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.923 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.427498 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.126 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  879.1
      Log Koc:  2.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.574 (BCF = 375.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.838E+008  hours   (1.182E+007 days)
    Half-Life from Model Lake : 3.096E+009  hours   (1.29E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00506         0.39         1000       
   Water     12.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  5.21            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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