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ChemSpider 2D Image | 1,2,3-Pentatriene | C5H6

1,2,3-Pentatriene

  • Molecular FormulaC5H6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10728668

More details:

Date of deprecation: 10:09, Sep 15, 2014
Reason for deprecation: Deprecate record: this is the record for a diradical and not pentyne also no supporting datasources

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

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

1,2,3-Pentatrien [German] [ACD/IUPAC Name]
1,2,3-Pentatriene [ACD/Index Name] [ACD/IUPAC Name]
1,2,3-Pentatriène [French] [ACD/IUPAC Name]
62018-46-6 [RN]
PENTA-1,2,3-TRIENE

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

Density:
Boiling Point: 56.7±0.0 °C at 760 mmHg
Vapour Pressure: 237.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -28.1±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.81
ACD/KOC (pH 5.5): 284.34
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.81
ACD/KOC (pH 7.4): 284.34
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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  244  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -109.3 deg C
    BP  (exp database):  56.1 deg C
    VP  (exp database):  2.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  658.8
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-002  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -0.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5597
   Biowin6 (MITI Non-Linear Model):   0.7364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3624
     BioHC Half-Life (days)     :   2.3036

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.15E+004 Pa (236 mm Hg)
  Log Koa (Koawin est  ): 2.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-011 
       Octanol/air (Koa) model:  5.05E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-009 
       Mackay model           :  7.63E-009 
       Octanol/air (Koa) model:  4.04E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2373 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.545 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): 5.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.903 (BCF = 7.994)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.8907  hours   (53.44 min)
    Half-Life from Model Lake :      78.92  hours   (3.288 days)

 Removal In Wastewater Treatment:
    Total removal:              79.70  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.88  percent
    Total to Air:               78.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.1            9.08         1000       
   Water     74.1            360          1000       
   Soil      14.6            720          1000       
   Sediment  0.286           3.24e+003    0          
     Persistence Time: 84.4 hr

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