ChemSpider 2D Image | tert-Butyl 3-hydroxypent-4-enoate | C9H16O3

tert-Butyl 3-hydroxypent-4-enoate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID9943699

More details:

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

122763-67-1 [RN]
2-Methyl-2-propanyl 3-hydroxy-4-pentenoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-hydroxy-4-pentenoat [German] [ACD/IUPAC Name]
3-Hydroxy-4-penténoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-Pentenoic acid, 3-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 3-hydroxypent-4-enoate
(R)-tert-butyl 3-hydroxypent-4-enoate
[122763-67-1] [RN]
3-hydroxy-4-pentenoic acid tert-butyl ester
554-01-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 238.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±6.0 kJ/mol
    Flash Point: 90.5±14.5 °C
    Index of Refraction: 1.451
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.68
    ACD/KOC (pH 5.5): 135.55
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.68
    ACD/KOC (pH 7.4): 135.55
    Polar Surface Area: 47 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 173.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9514
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16297 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8145
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7908
   Biowin6 (MITI Non-Linear Model):   0.8672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2073
 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):  1.97 Pa (0.0148 mm Hg)
  Log Koa (Koawin est  ): 7.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-006 
       Octanol/air (Koa) model:  7.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6497 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.600 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): 8.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.891E-002  L/mol-sec
  Kb Half-Life at pH 8:     206.149  days   
  Kb Half-Life at pH 7:       5.644  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.481 (BCF = 3.028)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+004  hours   (1227 days)
    Half-Life from Model Lake : 3.213E+005  hours   (1.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           5.48         1000       
   Water     32.8            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0793          3.24e+003    0          
     Persistence Time: 499 hr

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