ChemSpider 2D Image | 2-Methyl-2-propen-1-ol | C4H8O

2-Methyl-2-propen-1-ol

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID10117

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

2-Methylallyl alcohol
2-Methyl-2-propen-1-ol [ACD/IUPAC Name]
2-Methyl-2-propen-1-ol [German] [ACD/IUPAC Name]
2-Méthyl-2-propén-1-ol [French] [ACD/IUPAC Name]
2-Methylprop-2-en-1-ol
2-Propen-1-ol, 2-methyl- [ACD/Index Name]
513-42-8 [RN]
?-Methallyl alcohol
208-161-0 [EINECS]
228-086-7 [EINECS]
More...

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

112046_ALDRICH [DBID]
64220_FLUKA [DBID]
AI3-02677 [DBID]
BRN 0969226 [DBID]
NSC 30674 [DBID]
NSC30674 [DBID]
NSC404204 [DBID]
UN2614 [DBID]
ZINC01661231 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar H60502
      23-26-37-60 Alfa Aesar H60502
      3 Alfa Aesar H60502
      H226-H315-H319-H335 Alfa Aesar H60502
      Irritant/Flammable SynQuest 2301-1-02
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H60502
      Warning Alfa Aesar H60502
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 41) NIST Spectra mainlib_228994, replib_287, replib_125447
      605 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 513428; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 513428; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Linear):

      633 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 513428; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 116.3±8.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±6.0 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.60
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.60
Polar Surface Area: 20 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 87.0±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.757e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.94e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0155e+005 mg/L
    Wat Sol (Exper. database match) =  194000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-006  atm-m3/mole
   Group Method:   7.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -3.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7210
   Biowin6 (MITI Non-Linear Model):   0.8759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7682
 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):  1.85E+003 Pa (13.9 mm Hg)
  Log Koa (Koawin est  ): 4.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-009 
       Octanol/air (Koa) model:  3.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  3.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9450 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 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): 9.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.49  hours   (2.396 days)
    Half-Life from Model Lake :      698.4  hours   (29.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.622           3.88         1000       
   Water     46.1            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 330 hr




                    

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