ChemSpider 2D Image | Heptan-1,7-diol | C7H16O2

Heptan-1,7-diol

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID11875

More details:






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

1,7-Heptandiol [German] [ACD/IUPAC Name]
1,7-Heptanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
629-30-1 [RN]
Heptan-1,7-diol
Heptane-1,7-diol
"1,7-HEPTANEDIOL"|"HEPTANE-1,7-DIOL"
[629-30-1]
1, 7-Dihydroxyheptane
1,7-Dihydroxyheptane
1,7-Heptanediol
More...

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

PubChem Substance ID 329767415 [DBID]
51770_FLUKA [DBID]
AI3-11199 [DBID]
BRN 1633482 [DBID]
H2201_ALDRICH [DBID]
NSC 3821 [DBID]
NSC 5927 [DBID]
NSC3821 [DBID]
ZINC01672871 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06384
      IRRITANT Matrix Scientific 097741
      Irritant SynQuest 2104-1-36
  • Gas Chromatography
    • Retention Index (Kovats):

      1202 (estimated with error: 41) NIST Spectra mainlib_230292, replib_108523, replib_113231
    • Retention Index (Normal Alkane):

      1210.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 629301; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      2231.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 629301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1201 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 629301; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 262.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 58.0±6.0 kJ/mol
Flash Point: 120.9±13.0 °C
Index of Refraction: 1.452
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 71.65
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 71.65
Polar Surface Area: 40 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 139.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000893  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22.5 deg C
    BP  (exp database):  262 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7625
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-007  atm-m3/mole
   Group Method:   3.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -4.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0021
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9870
   Biowin6 (MITI Non-Linear Model):   0.9764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2835
 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):  0.12 Pa (0.000897 mm Hg)
  Log Koa (Koawin est  ): 5.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  2.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000905 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3870 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.267 (BCF = 1.849)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1250  hours   (52.09 days)
    Half-Life from Model Lake : 1.373E+004  hours   (572.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             16.7         1000       
   Water     40              360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 391 hr




                    

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