ChemSpider 2D Image | 1-Chloro-3-methyl-1-pentyn-3-ol | C6H9ClO

1-Chloro-3-methyl-1-pentyn-3-ol

  • Molecular FormulaC6H9ClO
  • Average mass132.588 Da
  • Monoisotopic mass132.034195 Da
  • ChemSpider ID86202

More details:

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

1-Chlor-3-methyl-1-pentin-3-ol [German] [ACD/IUPAC Name]
1-Chloro-3-methyl-1-pentyn-3-ol [ACD/IUPAC Name]
1-Chloro-3-méthyl-1-pentyn-3-ol [French] [ACD/IUPAC Name]
1-Chloro-3-methylpent-1-yn-3-ol
1-Pentyn-3-ol, 1-chloro-3-methyl- [ACD/Index Name]
31857-86-0 [RN]

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

AI3-23720 [DBID]
BRN 1700501 [DBID]
NSC 15978 [DBID]
NSC15978 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 162.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.4±6.0 kJ/mol
Flash Point: 51.8±22.6 °C
Index of Refraction: 1.483
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.51
ACD/KOC (pH 5.5): 382.92
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.51
ACD/KOC (pH 7.4): 382.91
Polar Surface Area: 20 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 119.8±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.474  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.484e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3891
   Biowin2 (Non-Linear Model)     :   0.0794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4366
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3540
 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):  56.3 Pa (0.422 mm Hg)
  Log Koa (Koawin est  ): 5.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-008 
       Octanol/air (Koa) model:  8.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.27E-006 
       Octanol/air (Koa) model:  6.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0433 E-12 cm3/molecule-sec
      Half-Life =     1.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000429 E-17 cm3/molecule-sec
      Half-Life =  2671.325 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.71
      Log Koc:  1.030 

 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 = 0.263 (BCF = 1.832)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        532  hours   (22.17 days)
    Half-Life from Model Lake :       5900  hours   (245.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            25.5         1000       
   Water     45.2            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 646 hr

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