ChemSpider 2D Image | Pentatetraene | C5H4

Pentatetraene

  • Molecular FormulaC5H4
  • Average mass64.085 Da
  • Monoisotopic mass64.031303 Da
  • ChemSpider ID122869

More details:

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

1,2,3,4-Pentatetraene [ACD/Index Name]
Pentatetraen [German] [ACD/IUPAC Name]
Pentatetraene [ACD/IUPAC Name]
Pentatétraène [French] [ACD/IUPAC Name]
12595-82-3 [RN]
21986-03-8 [RN]
CARBON, MOL. (C5)
CH2=C=C=C=CH2
PENTA-1,2,3,4-TETRAENE

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

C5 [DBID]

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

Density: 0.6±0.1 g/cm3
Boiling Point: 112.6±7.0 °C at 760 mmHg
Vapour Pressure: 25.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±0.8 kJ/mol
Flash Point: -6.3±13.0 °C
Index of Refraction: 1.390
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.01
ACD/KOC (pH 5.5): 275.59
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.01
ACD/KOC (pH 7.4): 275.59
Polar Surface Area: 0 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 0.8±3.0 dyne/cm
Molar Volume: 103.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  40.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -98.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  438  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  343.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1010.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7170
   Biowin2 (Non-Linear Model)     :   0.8908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0575  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5462
   Biowin6 (MITI Non-Linear Model):   0.6877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4632
     BioHC Half-Life (days)     :   2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.83E+004 Pa (437 mm Hg)
  Log Koa (Koawin est  ): 2.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E-011 
       Octanol/air (Koa) model:  2.56E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-009 
       Mackay model           :  4.12E-009 
       Octanol/air (Koa) model:  2.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0000 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.030000 E-17 cm3/molecule-sec
      Half-Life =    38.200 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.99E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.99
      Log Koc:  1.000 

 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 = 1.161 (BCF = 14.48)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.0617 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8245  hours   (49.47 min)
    Half-Life from Model Lake :      76.12  hours   (3.172 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.00  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.94  percent
    Total to Air:               95.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.71            2.25         1000       
   Water     89.3            360          1000       
   Soil      6.43            720          1000       
   Sediment  0.549           3.24e+003    0          
     Persistence Time: 69 hr

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