ChemSpider 2D Image | 1,2,7-Heptanetriol | C7H16O3

1,2,7-Heptanetriol

  • Molecular FormulaC7H16O3
  • Average mass148.200 Da
  • Monoisotopic mass148.109940 Da
  • ChemSpider ID14353306

More details:

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

1,2,7-Heptanetriol [ACD/Index Name] [ACD/IUPAC Name]
1,2,7-Heptanetriol [French] [ACD/IUPAC Name]
1,2,7-Heptantriol [German] [ACD/IUPAC Name]
37939-50-7 [RN]
Heptane-1,2,7-triol
"HEPTANE-1,2,7-TRIOL"|"HEPTANE-1,2,7-TRIOL"
[37939-50-7] [RN]
MFCD01861288
N4-ETHYL-6-METHOXY-PYRIDINE-3,4-DIAMINE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 323.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±6.0 kJ/mol
    Flash Point: 161.6±16.9 °C
    Index of Refraction: 1.482
    Molar Refractivity: 39.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.22
    ACD/LogD (pH 5.5): -0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.37
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.37
    Polar Surface Area: 61 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 137.0±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-005  (Modified Grain method)
    Subcooled liquid VP: 4.83E-005 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):  1.346e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   6.00E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3516  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0223  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0005
   Biowin6 (MITI Non-Linear Model):   0.9767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2245
 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):  0.00644 Pa (4.83E-005 mm Hg)
  Log Koa (Koawin est  ): 5.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3865 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.618E+004  hours   (1508 days)
    Half-Life from Model Lake : 3.948E+005  hours   (1.645E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.514           10.5         1000       
   Water     36.6            208          1000       
   Soil      62.8            416          1000       
   Sediment  0.0637          1.87e+003    0          
     Persistence Time: 331 hr

    Click to predict properties on the Chemicalize site


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