ChemSpider 2D Image | MFCD00801107 | C8H14O2

MFCD00801107

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID4941657

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Propyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-2-Propyl-2-pentensäure [German] [ACD/IUPAC Name]
(2E)-2-propylpent-2-enoic acid
(E)-2-propylpent-2-enoic acid|(2E)-2-propyl-2-pentenoic acid
2-Pentenoic acid, 2-propyl-, (2E)- [ACD/Index Name]
2-Propyl-2-pentenoic acid [ACD/IUPAC Name]
2-PROPYL-2-PENTENOIC ACID, (2E)-
33786-47-9 [RN]
60218-41-9 [RN]
Acide (2E)-2-propyl-2-penténoïque [French] [ACD/IUPAC Name]
More...

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

1721109 [DBID]
6W67L10M6T [DBID]
UNII:6W67L10M6T [DBID]
UNII-6W67L10M6T [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 242.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.9±6.0 kJ/mol
Flash Point: 149.8±9.6 °C
Index of Refraction: 1.458
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 13.38
ACD/KOC (pH 5.5): 148.68
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 37 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 148.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0248  (Modified Grain method)
    Subcooled liquid VP: 0.0332 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  714.1
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  765.51 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 :   1.66E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.498E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7525
   Biowin2 (Non-Linear Model)     :   0.8365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2495  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0281  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6255
   Biowin6 (MITI Non-Linear Model):   0.7132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8682
 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):  4.43 Pa (0.0332 mm Hg)
  Log Koa (Koawin est  ): 7.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-007 
       Octanol/air (Koa) model:  2.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.45E-005 
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5012 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 3.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.06
      Log Koc:  1.381 

 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: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      238.7  hours   (9.945 days)
    Half-Life from Model Lake :       2704  hours   (112.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           2.48         1000       
   Water     25.8            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.339           3.24e+003    0          
     Persistence Time: 452 hr

Click to predict properties on the Chemicalize site


Advertisement