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Search term: MF = 'C_{5}H_{10}O_{2}'

ChemSpider 2D Image | .gamma.-Acetopropanol | C5H10O2

γ-Acetopropanol

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID13447

More details:






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

1071-73-4 [RN]
213-994-8 [EINECS]
2-Pentanone, 5-hydroxy- [ACD/Index Name]
5-Hydroxy-2-pentanon [German] [ACD/IUPAC Name]
5-Hydroxy-2-pentanone [ACD/IUPAC Name]
5-Hydroxy-2-pentanone [French] [ACD/IUPAC Name]
5-hydroxypentan-2-one
γ-Acetopropanol
γ-Acetopropyl alcohol
γ-Acetylpropyl alcohol
More...

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

MFCD00002961 [DBID]
A20804_ALDRICH [DBID]
AI3-08030 [DBID]
BRN 1740387 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 19158 [DBID]
NSC 33940 [DBID]
NSC19158 [DBID]
NSC33940 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30760]
    • Safety:

      20/21/22 Novochemy [NC-30760]
      20/21/36/37/39 Novochemy [NC-30760]
      GHS07; GHS09 Novochemy [NC-30760]
      H332; H403 Novochemy [NC-30760]
      P305+P351+P338; P376; P270 Novochemy [NC-30760]
      R52/53 Novochemy [NC-30760]
      Warning Novochemy [NC-30760]
  • Gas Chromatography
    • Retention Index (Kovats):

      897 (estimated with error: 89) NIST Spectra mainlib_233727, replib_162526, replib_249875
    • Retention Index (Normal Alkane):

      687 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 1071734; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 204.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.2±6.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.49
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.49
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 105.7±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0427  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  209 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6376e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-009  atm-m3/mole
   Group Method:   9.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -6.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8645
   Biowin2 (Non-Linear Model)     :   0.9023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8076  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8358
   Biowin6 (MITI Non-Linear Model):   0.9384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5754
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 6.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  3.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  2.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6049 E-12 cm3/molecule-sec
      Half-Life =     1.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.509E+005  hours   (2.712E+004 days)
    Half-Life from Model Lake : 7.101E+006  hours   (2.959E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0213          26.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr




                    

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