ChemSpider 2D Image | Dibutyl 1,2,3,6-tetrahydrophthalate | C16H26O4

Dibutyl 1,2,3,6-tetrahydrophthalate

  • Molecular FormulaC16H26O4
  • Average mass282.375 Da
  • Monoisotopic mass282.183105 Da
  • ChemSpider ID2283986

More details:

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

253-738-2 [EINECS]
37981-16-1 [RN]
4-Cyclohexène-1,2-dicarboxylate de dibutyle [French] [ACD/IUPAC Name]
4-Cyclohexene-1,2-dicarboxylic acid, dibutyl ester [ACD/Index Name]
Dibutyl 1,2,3,6-tetrahydrophthalate
Dibutyl 4-cyclohexene-1,2-dicarboxylate [ACD/IUPAC Name]
DIBUTYL 4-CYCLOHEXENE-1,2-DICARBOXYLATE, CIS-
DIBUTYL 4-CYCLOHEXENE-1,2-DICARBOXYLATE, TRANS-
Dibutyl cyclohex-4-ene-1,2-dicarboxylate
Dibutyl-4-cyclohexen-1,2-dicarboxylat [German] [ACD/IUPAC Name]
More...

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

70P04IFK5M [DBID]
CR7756DQFA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 358.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 168.5±26.3 °C
Index of Refraction: 1.474
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 826.20
ACD/KOC (pH 5.5): 4262.36
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 826.20
ACD/KOC (pH 7.4): 4262.36
Polar Surface Area: 53 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 274.0±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000492  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.139
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-006  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -3.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1783
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4522  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4364  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9336
   Biowin6 (MITI Non-Linear Model):   0.8959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2330
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0656 Pa (0.000492 mm Hg)
  Log Koa (Koawin est  ): 8.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-005 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.00902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6519 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1460
      Log Koc:  3.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.515E-005  L/mol-sec
  Kb Half-Life at pH 8:     398.256  years  
  Kb Half-Life at pH 7:    3982.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7344  hours   (306 days)
    Half-Life from Model Lake : 8.026E+004  hours   (3344 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.146           1            1000       
   Water     23.3            208          1000       
   Soil      64.8            416          1000       
   Sediment  11.7            1.87e+003    0          
     Persistence Time: 317 hr

Click to predict properties on the Chemicalize site


Advertisement