ChemSpider 2D Image | 1-Hepten-4-ol | C7H14O

1-Hepten-4-ol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID17975

More details:

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

1-Hepten-4-ol [ACD/Index Name] [ACD/IUPAC Name]
1-Hepten-4-ol [German] [ACD/IUPAC Name]
1-Heptén-4-ol [French] [ACD/IUPAC Name]
3521-91-3 [RN]
hept-1-en-4-ol
111321-98-3 [RN]
1-HEPTEN-4-OL|HEPT-1-EN-4-OL
1-heptene-4-ol
222-535-0 [EINECS]
97%
More...

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

MFCD00021933 [DBID]
AI3-28622 [DBID]
NSC 163329 [DBID]
NSC163329 [DBID]
  • Miscellaneous

    • Safety:

      10-36/37/38 Alfa Aesar B20591
      3 Alfa Aesar B20591
      7-26-33-37-60 Alfa Aesar B20591
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20591
      H226-H315-H319-H335 Alfa Aesar B20591
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B20591
      Warning Alfa Aesar B20591
  • Gas Chromatography

    • Retention Index (Kovats):

      869 (estimated with error: 41) NIST Spectra mainlib_114101, replib_20240, replib_1768

    • Retention Index (Normal Alkane):

      1495 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 3521913; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 48, 2000, 4290-4293.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 152.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 56.4±8.6 °C
Index of Refraction: 1.434
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 233.72
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.30
ACD/KOC (pH 7.4): 233.72
Polar Surface Area: 20 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 137.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  152.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5435
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4015.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-005  atm-m3/mole
   Group Method:   1.44E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -3.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6501
   Biowin6 (MITI Non-Linear Model):   0.8216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5808
 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):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 5.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  4.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  3.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5906 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.46
      Log Koc:  1.129 

 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 = 0.920 (BCF = 8.325)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.05  hours   (1.544 days)
    Half-Life from Model Lake :      493.8  hours   (20.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           4.96         1000       
   Water     30.5            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 403 hr

Click to predict properties on the Chemicalize site


Advertisement