ChemSpider 2D Image | 3-Butyl-3,6-dihydroxy-2-oxoheptyl 4-hydroxybenzoate | C18H26O6

3-Butyl-3,6-dihydroxy-2-oxoheptyl 4-hydroxybenzoate

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID222070

More details:






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

3-Butyl-3,6-dihydroxy-2-oxoheptyl 4-hydroxybenzoate [ACD/IUPAC Name]
3-Butyl-3,6-dihydroxy-2-oxoheptyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de 3-butyl-3,6-dihydroxy-2-oxoheptyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 3-butyl-3,6-dihydroxy-2-oxoheptyl ester [ACD/Index Name]
7737-61-3 [RN]
78-38-6 [RN]

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

NCIOpen2_008477 [DBID]
NSC76296 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 191.9±22.2 °C
Index of Refraction: 1.543
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.47
ACD/KOC (pH 5.5): 825.35
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 65.88
ACD/KOC (pH 7.4): 651.40
Polar Surface Area: 104 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 283.4±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 7.73E-010 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):  12.08
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.497E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7394
   Biowin6 (MITI Non-Linear Model):   0.7159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3732
 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):  1.03E-007 Pa (7.73E-010 mm Hg)
  Log Koa (Koawin est  ): 14.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9364 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.63
      Log Koc:  1.026 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.938E-002  L/mol-sec
  Kb Half-Life at pH 8:      80.720  days   
  Kb Half-Life at pH 7:       2.210  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.679 (BCF = 47.77)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+009  hours   (4.739E+007 days)
    Half-Life from Model Lake : 1.241E+010  hours   (5.17E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0231          7.56         1000       
   Water     16              360          1000       
   Soil      82.2            720          1000       
   Sediment  1.75            3.24e+003    0          
     Persistence Time: 777 hr




                    

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