ChemSpider 2D Image | trans-Piperylene | C5H8

trans-Piperylene

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID56020
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

trans-Piperylene
(3E)-1,3-Pentadien [German] [ACD/IUPAC Name]
(3E)-1,3-Pentadiene [ACD/IUPAC Name]
(3E)-1,3-Pentadiène [French] [ACD/IUPAC Name]
(3E)-Penta-1,3-diene
(E)-1,3-Pentadiene
(E)-penta-1,3-diene
1,3-Pentadiene, (3E)- [ACD/Index Name]
2004-70-8 [RN]
216-566-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00OA1GPF8R [DBID]
111805_ALDRICH [DBID]
76620_FLUKA [DBID]
BRN 1523657 [DBID]
BRN 1523659 [DBID]
CCRIS 8964 [DBID]
CCRIS 8965 [DBID]
HSDB 6063 [DBID]
HSDB 6139 [DBID]
NSC 73901 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 44.1±0.0 °C at 760 mmHg
Vapour Pressure: 380.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.6±0.8 kJ/mol
Flash Point: -28.9±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.43
ACD/KOC (pH 5.5): 608.29
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.43
ACD/KOC (pH 7.4): 608.29
Polar Surface Area: 0 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 99.8±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) =  2.45
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  2.44
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  52.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -108.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  412  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87.4 deg C
    BP  (exp database):  42 deg C
    VP  (exp database):  4.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  325.5
       log Kow used: 2.44 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1543.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-001  atm-m3/mole
   Group Method:   6.89E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (exp database)
  Log Kaw used:  0.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3470  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5408
   Biowin6 (MITI Non-Linear Model):   0.6729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0712
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3597
     BioHC Half-Life (days)     :   2.2892

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.48E+004 Pa (411 mm Hg)
  Log Koa (Koawin est  ): 1.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-011 
       Octanol/air (Koa) model:  1.36E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-009 
       Mackay model           :  4.38E-009 
       Octanol/air (Koa) model:  1.08E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1360 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.260000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.229 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.18E-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 = 1.179 (BCF = 15.09)
       log Kow used: 2.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.8492  hours   (50.95 min)
    Half-Life from Model Lake :      78.47  hours   (3.27 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.40  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.96  percent
    Total to Air:               95.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.41            1.71         1000       
   Water     88.6            208          1000       
   Soil      7.52            416          1000       
   Sediment  0.48            1.87e+003    0          
     Persistence Time: 55.2 hr




                    

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