ChemSpider 2D Image | cis-Penten-1-yne | C5H6

cis-Penten-1-yne

  • Molecular FormulaC5H6
  • Average mass66.101 Da
  • Monoisotopic mass66.046951 Da
  • ChemSpider ID558886
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Penten-1-in [German] [ACD/IUPAC Name]
(3Z)-3-Penten-1-yne [ACD/IUPAC Name]
(3Z)-3-Pentén-1-yne [French] [ACD/IUPAC Name]
(3Z)-Pent-3-en-1-yne
3-Penten-1-yne, (3Z)- [ACD/Index Name]
3-Penten-1-yne, (Z)-
cis-Penten-1-yne
Propenylacetylene
(Z)-CH3CH=CHC.$.CH
(Z)-pent-3-en-1-yne
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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: 36.1±9.0 °C at 760 mmHg
Vapour Pressure: 509.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.9±0.8 kJ/mol
Flash Point: -41.0±12.9 °C
Index of Refraction: 1.435
Molar Refractivity: 23.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.19
ACD/KOC (pH 5.5): 232.42
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.19
ACD/KOC (pH 7.4): 232.42
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 88.4±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  62.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  282  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  52.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1127
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2838.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  0.093  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5283
   Biowin6 (MITI Non-Linear Model):   0.6668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3796
     BioHC Half-Life (days)     :   2.3966

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.72E+004 Pa (279 mm Hg)
  Log Koa (Koawin est  ): 1.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-011 
       Octanol/air (Koa) model:  1.28E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-009 
       Mackay model           :  6.45E-009 
       Octanol/air (Koa) model:  1.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4060 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.2860 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.68E-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 = 0.694 (BCF = 4.942)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0303 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8453  hours   (50.72 min)
    Half-Life from Model Lake :      77.39  hours   (3.225 days)

 Removal In Wastewater Treatment:
    Total removal:              92.18  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.53  percent
    Total to Air:               91.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.99            3.03         1000       
   Water     90.1            360          1000       
   Soil      4.61            720          1000       
   Sediment  0.265           3.24e+003    0          
     Persistence Time: 68.5 hr




                    

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