Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | hex-1-yne | C6H9

hex-1-yne

  • Molecular FormulaC6H9
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID13513341

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
Boiling Point: 71.4±0.0 °C at 760 mmHg
Vapour Pressure: 134.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 30.0±0.0 kJ/mol
Flash Point: -21.4±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.17
ACD/KOC (pH 5.5): 699.59
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.17
ACD/KOC (pH 7.4): 699.59
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  136  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -131.9 deg C
    BP  (exp database):  71.3 deg C
    VP  (exp database):  1.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  175.4
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  360 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  366 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.04 mg/L
    Wat Sol (Exper. database match) =  360.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  366.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-002  atm-m3/mole
   Group Method:   4.35E-002  atm-m3/mole
   Exper Database: 3.99E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.381E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  0.216  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3160  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6164
   Biowin6 (MITI Non-Linear Model):   0.8119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5921
     BioHC Half-Life (days)     :   3.9091

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E+004 Pa (136 mm Hg)
  Log Koa (Koawin est  ): 2.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-010 
       Octanol/air (Koa) model:  8.02E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-009 
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  6.41E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8780 E-12 cm3/molecule-sec
      Half-Life =     0.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.799 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): 9.61E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.402 (BCF = 25.24)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0399 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9382  hours   (56.29 min)
    Half-Life from Model Lake :      86.23  hours   (3.593 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               92.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.9            19.7         1000       
   Water     62.9            208          1000       
   Soil      14.7            416          1000       
   Sediment  0.52            1.87e+003    0          
     Persistence Time: 77.8 hr

Click to predict properties on the Chemicalize site


Advertisement