ChemSpider 2D Image | propyl isome | C20H26O6

propyl isome

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID6493

More details:

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

Dipropyl-6,7-methylenedioxy-3-methyl-1,2,3,4-tetrahydronaphthalene-1,2-dicarboxylate
7-Méthyl-5,6,7,8-tétrahydronaphto[2,3-d][1,3]dioxole-5,6-dicarboxylate de dipropyle [French] [ACD/IUPAC Name]
83-59-0 [RN]
Dipropyl 1,2,3,4-tetrahydro-3-methyl-6,7-methylenedioxynaphthalene-1,2-dicarboxylate
Dipropyl 5,6,7,8-tetrahydro-7-methylnaphtho[2,3-d]-1,3-dioxole-5,6-dicarboxylate
Dipropyl 7-methyl-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-5,6-dicarboxylate [ACD/IUPAC Name]
Dipropyl-7-methyl-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol-5,6-dicarboxylat [German] [ACD/IUPAC Name]
Naphtho[2,3-d]-1,3-dioxole-5,6-dicarboxylic acid, 5,6,7,8-tetrahydro-7-methyl-, dipropyl ester [ACD/Index Name]
propyl isome
UNII:3FLF8RP6LX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-15266 [DBID]
Caswell No. 401 [DBID]
ENT 15,266 [DBID]
EPA Pesticide Chemical Code 038001 [DBID]
NSC 8402 [DBID]
NSC8402 [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: 462.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 201.0±28.8 °C
Index of Refraction: 1.523
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 831.96
ACD/KOC (pH 5.5): 4283.61
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 831.96
ACD/KOC (pH 7.4): 4283.61
Polar Surface Area: 71 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 308.7±3.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 7.91E-006 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):  9.046
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8168
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7096
   Biowin6 (MITI Non-Linear Model):   0.5680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5307
 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):  0.00105 Pa (7.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.0914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0932 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3969 E-12 cm3/molecule-sec
      Half-Life =     0.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.3
      Log Koc:  2.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.639E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.875  years  
  Kb Half-Life at pH 7:      28.751  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.783 (BCF = 60.71)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+007  hours   (4.267E+005 days)
    Half-Life from Model Lake : 1.117E+008  hours   (4.655E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000912        17.8         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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