ChemSpider 2D Image | MI5450000 | C7H12O

MI5450000

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID16910

More details:






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

1,6-Heptadien-4-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1,6-HEPTADIEN-4-OL [ACD/Index Name] [ACD/IUPAC Name]
1,6-Heptadién-4-ol [French] [ACD/IUPAC Name]
220-742-0 [EINECS]
2883-45-6 [RN]
hepta-1,6-dien-4-ol
MFCD00008663 [MDL number]
MI5450000
"HEPTA-1,6-DIEN-4-OL"
[2883-45-6]
More...

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

111589_ALDRICH [DBID]
AI3-37263 [DBID]
BRN 1736942 [DBID]
CCRIS 4693 [DBID]
nchembio.94-comp44 [DBID]
NSC 97509 [DBID]
NSC97509 [DBID]
ZINC01632707 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-45991]
    • Safety:

      20/21/22 Novochemy [NC-45991]
      20/21/36/37/39 Novochemy [NC-45991]
      FLAMMABLE Matrix Scientific 048726
      GHS07; GHS09 Novochemy [NC-45991]
      H332; H403 Novochemy [NC-45991]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45991]
      Warning Novochemy [NC-45991]
      Xn Novochemy [NC-45991]
  • Gas Chromatography
    • Retention Index (Kovats):

      860 (estimated with error: 41) NIST Spectra mainlib_113246, replib_108274
    • Retention Index (Normal Alkane):

      876 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 2883456; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      1330 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min)=>3C/min =>134C=>20C/min =>250C(3.2min); CAS no: 2883456; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Howard, K.L.; Mike, J.H.; Riesen, R., Validation of a Solid-Phase Microextraction Method for Headspace Analysis of Wine Aroma Components, Am. J. Enol. Vitic, 56(1), 2005, 37-45.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 151.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.2±6.0 kJ/mol
Flash Point: 40.0±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 216.71
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.87
ACD/KOC (pH 7.4): 216.71
Polar Surface Area: 20 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 132.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  151 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7221
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4081.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8529
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8153  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6249
   Biowin6 (MITI Non-Linear Model):   0.7724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4138
 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):  153 Pa (1.15 mm Hg)
  Log Koa (Koawin est  ): 5.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  4.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-007 
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  3.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3102 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.14E-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 = 0.815 (BCF = 6.537)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.78  hours   (2.032 days)
    Half-Life from Model Lake :      620.9  hours   (25.87 days)

 Removal In Wastewater Treatment:
    Total removal:               2.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.38            2.93         1000       
   Water     32.2            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 396 hr




                    

Click to predict properties on the Chemicalize site






Advertisement