ChemSpider 2D Image | (2Z)-2-Pentenoic acid | C5H8O2

(2Z)-2-Pentenoic acid

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID558891
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Pentenoic acid [ACD/IUPAC Name]
(2Z)-2-Pentensäure [German] [ACD/IUPAC Name]
16666-42-5 [RN]
2-Pentenoic acid, (2Z)- [ACD/Index Name]
Acide (2Z)-2-penténoïque [French] [ACD/IUPAC Name]
QV1U3 &&Z or cis Form [WLN]
(E)-Pent-2-enoic acid [ACD/IUPAC Name]
(Z)-2-Pentenoic acid
1576-95-0 [RN]
216-415-7 [EINECS]
More...

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

NSC26713 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 204.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.6±6.0 kJ/mol
Flash Point: 102.2±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.82
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 99.3±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.486  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.06e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.29e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13393 mg/L
    Wat Sol (Exper. database match) =  62900.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-007  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8810
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6409  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3579  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6577
   Biowin6 (MITI Non-Linear Model):   0.7818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5045
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 5.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  2.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3613 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.0213 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.343 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.084
      Log Koc:  0.611 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3021  hours   (125.9 days)
    Half-Life from Model Lake : 3.304E+004  hours   (1377 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            9.63         1000       
   Water     35.9            208          1000       
   Soil      62.7            416          1000       
   Sediment  0.0745          1.87e+003    0          
     Persistence Time: 271 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form