ChemSpider 2D Image | 1,7-Heptanediyl diacetate | C11H20O4

1,7-Heptanediyl diacetate

  • Molecular FormulaC11H20O4
  • Average mass216.274 Da
  • Monoisotopic mass216.136154 Da
  • ChemSpider ID468181

More details:

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

1,7-Heptandiyl-diacetat [German] [ACD/IUPAC Name]
1,7-Heptanediol, diacetate [ACD/Index Name]
1,7-Heptanediyl diacetate [ACD/IUPAC Name]
52819-34-8 [RN]
7-(Acetyloxy)heptyl acetate
Diacétate de 1,7-heptanediyle [French] [ACD/IUPAC Name]
Heptane-1,7-diyl diacetate
[52819-34-8] [RN]
1,7-Diacetoxyheptane
1,7-HEPTANEDIOL DIACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 282.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 131.3±21.0 °C
Index of Refraction: 1.434
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.40
ACD/KOC (pH 5.5): 567.56
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.40
ACD/KOC (pH 7.4): 567.56
Polar Surface Area: 53 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 217.1±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0367  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  130
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-006  atm-m3/mole
   Group Method:   3.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -4.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1029
   Biowin6 (MITI Non-Linear Model):   0.9855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2026
 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):  4.73 Pa (0.0355 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-007 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-005 
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8258 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.32
      Log Koc:  1.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.051E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.116  days   
  Kb Half-Life at pH 7:       1.071  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.502 (BCF = 31.8)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2611  hours   (108.8 days)
    Half-Life from Model Lake :  2.86E+004  hours   (1192 days)

 Removal In Wastewater Treatment:
    Total removal:               4.68  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            23.7         1000       
   Water     23.6            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.305           3.24e+003    0          
     Persistence Time: 513 hr

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