ChemSpider 2D Image | 2843 | C5H8O2

2843

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID55085

More details:






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

209-732-7 [EINECS]
2843
3-Vinylpropionic acid
4-Pentenoic acid [ACD/Index Name] [ACD/IUPAC Name]
4-Pentensäure [German] [ACD/IUPAC Name]
591-80-0 [RN]
Acide 4-penténoïque [French] [ACD/IUPAC Name]
Allylacetic acid
pent-4-enoic acid
More...

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

D4S77Y29FB [DBID]
MFCD00004408 [DBID]
05950_FLUKA [DBID]
245925_ALDRICH [DBID]
BRN 1633696 [DBID]
CHEBI:35936 [DBID]
FEMA No. 2843 [DBID]
LMFA01030007 [DBID]
NSC 20944 [DBID]
NSC 9000 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 188.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.8±6.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.52
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 100.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.638  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -22.5 deg C
    BP  (exp database):  188.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.765e+004
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-007  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.762E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7726
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3425  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7129
   Biowin6 (MITI Non-Linear Model):   0.8474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8543
 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):  77.3 Pa (0.58 mm Hg)
  Log Koa (Koawin est  ): 5.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-008 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.1E-006 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8304 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.452 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.25E-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: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2237  hours   (93.21 days)
    Half-Life from Model Lake : 2.449E+004  hours   (1020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.03            6.41         1000       
   Water     36.3            208          1000       
   Soil      62.6            416          1000       
   Sediment  0.0774          1.87e+003    0          
     Persistence Time: 261 hr




                    

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