ChemSpider 2D Image | UNII:VZ45P9S2OJ | C9H16O

UNII:VZ45P9S2OJ

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID80478

More details:






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

19549-98-5 [RN]
1-Heptyn-3-ol, 3,6-dimethyl- [ACD/Index Name]
3,6-Dimethyl-1-heptin-3-ol [German] [ACD/IUPAC Name]
3,6-DIMETHYL-1-HEPTYN-3-OL [ACD/IUPAC Name]
3,6-Diméthyl-1-heptyn-3-ol [French] [ACD/IUPAC Name]
3,6-dimethylhept-1-yn-3-ol
MFCD00041608 [MDL number]
UNII:VZ45P9S2OJ
"3,6-DIMETHYLHEPT-1-YN-3-OL"
[19549-98-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC15980 [DBID]
VZ45P9S2OJ [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 168.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.2±6.0 kJ/mol
Flash Point: 56.5±8.2 °C
Index of Refraction: 1.454
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.88
ACD/KOC (pH 5.5): 347.35
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.88
ACD/KOC (pH 7.4): 347.34
Polar Surface Area: 20 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 158.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.25  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2712
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1939.6 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 :   3.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -3.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4969
   Biowin2 (Non-Linear Model)     :   0.3305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.4241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1493
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 6.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  4.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1561 E-12 cm3/molecule-sec
      Half-Life =     0.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.944 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): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.54
      Log Koc:  1.485 

 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 = 1.102 (BCF = 12.65)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      216.5  hours   (9.022 days)
    Half-Life from Model Lake :       2461  hours   (102.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.727           15.9         1000       
   Water     25.1            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 893 hr




                    

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