ChemSpider 2D Image | 1,2:4,5-Dianhydro-1-(7-carboxylatoheptyl)-3-deoxy-5-pentylpentitol | C18H31O4

1,2:4,5-Dianhydro-1-(7-carboxylatoheptyl)-3-deoxy-5-pentylpentitol

  • Molecular FormulaC18H31O4
  • Average mass311.437 Da
  • Monoisotopic mass311.222778 Da
  • ChemSpider ID21233709
  • Charge - Charge


More details:






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

1,2:4,5-Dianhydro-1-(7-carboxylatoheptyl)-3-deoxy-5-pentylpentitol [ACD/IUPAC Name]
1,2:4,5-Dianhydro-1-(7-carboxylatoheptyl)-3-desoxy-5-pentylpentitol [German] [ACD/IUPAC Name]
1,2:4,5-Dianhydro-1-(7-carboxylatoheptyl)-3-désoxy-5-pentylpentitol [French] [ACD/IUPAC Name]
Pentitol, 1,2:4,5-dianhydro-1-C-(7-carboxyheptyl)-3-deoxy-5-C-pentyl-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 447.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±6.0 kJ/mol
Flash Point: 153.1±12.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 400.83
ACD/KOC (pH 5.5): 1506.81
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 24.16
Polar Surface Area: 65 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  1.644
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0852
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1543  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6099
   Biowin6 (MITI Non-Linear Model):   0.2852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5807
 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):  0.000679 Pa (5.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2605 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.3
      Log Koc:  2.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.613E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.550  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.241E+006  hours   (1.767E+005 days)
    Half-Life from Model Lake : 4.627E+007  hours   (1.928E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00447         14.1         1000       
   Water     13.2            360          1000       
   Soil      74.3            720          1000       
   Sediment  12.4            3.24e+003    0          
     Persistence Time: 882 hr




                    

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