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Search term: MF = 'C_{21}H_{20}ClNO_{5}'

ChemSpider 2D Image | Allyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C21H20ClNO5

Allyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID2368210

More details:






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

3-Quinolinecarboxylic acid, 4-(6-chloro-1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, 2-propen-1-yl ester [ACD/Index Name]
4-(6-Chloro-1,3-benzodioxol-5-yl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'allyle [French] [ACD/IUPAC Name]
Allyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Allyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Allyl-4-(6-chlor-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
314052-82-9 [RN]
4-(6-Chloro-benzo[1,3]dioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid allyl ester
AC1MJLEC
AGN-PC-0KPFJ2
AKOS000655369
More...

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

AG-690/11665171 [DBID]
BAS 00655326 [DBID]
EU-0035768 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.2±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 553.46
ACD/KOC (pH 5.5): 3199.64
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 553.48
ACD/KOC (pH 7.4): 3199.73
Polar Surface Area: 74 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 290.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  106.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.9 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 :   2.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -12.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5474
   Biowin2 (Non-Linear Model)     :   0.3555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.3500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3653
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7146
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0490 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.987499 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1026
      Log Koc:  3.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.507 (BCF = 32.12)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.305E+011  hours   (1.794E+010 days)
    Half-Life from Model Lake : 4.696E+012  hours   (1.957E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       5.95e-007       0.77         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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