ChemSpider 2D Image | 1-Heptyn-3-ol | C7H12O

1-Heptyn-3-ol

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID84002

More details:






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

(±)-1-heptyn-3-ol
1-Heptin-3-ol [German] [ACD/IUPAC Name]
1-Heptyn-3-ol [ACD/Index Name] [ACD/IUPAC Name]
1-Heptyn-3-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
1-HEPTYN-3-OL, (±)-
7383-19-9 [RN]
hept-1-yn-3-ol
MFCD00041597 [MDL number]
UNII:49MA683SO6
(3R)-1-Heptyn-3-ol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49MA683SO6 [DBID]
666963_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.8±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.6±6.0 kJ/mol
Flash Point: 50.8±8.2 °C
Index of Refraction: 1.450
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.48
ACD/KOC (pH 5.5): 160.78
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.48
ACD/KOC (pH 7.4): 160.78
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 125.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.926e+004
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7475.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9613
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4096  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6376
   Biowin6 (MITI Non-Linear Model):   0.8175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4837
 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):  56.9 Pa (0.427 mm Hg)
  Log Koa (Koawin est  ): 5.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-008 
       Octanol/air (Koa) model:  9.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-006 
       Mackay model           :  4.22E-006 
       Octanol/air (Koa) model:  7.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6339 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.06E-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 = 0.431 (BCF = 2.7)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      339.9  hours   (14.16 days)
    Half-Life from Model Lake :       3797  hours   (158.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            13.1         1000       
   Water     36.4            208          1000       
   Soil      61.4            416          1000       
   Sediment  0.0795          1.87e+003    0          
     Persistence Time: 254 hr




                    

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