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Search term: MF = 'C_{5}H_{9}O_{2}'

ChemSpider 2D Image | 1-Hydroxy-1-methoxy-2-methylpropanetriide | C5H9O2

1-Hydroxy-1-methoxy-2-methylpropanetriide

  • Molecular FormulaC5H9O2
  • Average mass101.125 Da
  • Monoisotopic mass101.061897 Da
  • ChemSpider ID465974
  • Charge - Charge


More details:






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

1-Hydroxy-1-methoxy-2-methylpropanetriide [ACD/IUPAC Name]
1-Hydroxy-1-méthoxy-2-méthylpropanetriide [French] [ACD/IUPAC Name]
1-Hydroxy-1-methoxy-2-methylpropantriid [German] [ACD/IUPAC Name]
1-Propanol, 1-methoxy-2-methyl-, ion(3-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 29 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.232e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   9.52E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -5.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5093
   Biowin2 (Non-Linear Model)     :   0.3139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4648
   Biowin6 (MITI Non-Linear Model):   0.5682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1412
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  625 Pa (4.69 mm Hg)
  Log Koa (Koawin est  ): 5.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-009 
       Octanol/air (Koa) model:  6.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-007 
       Mackay model           :  3.84E-007 
       Octanol/air (Koa) model:  5.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6357 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.79E-007 (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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      628.7  hours   (26.19 days)
    Half-Life from Model Lake :       6944  hours   (289.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.666           4.7          1000       
   Water     47.8            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0881          3.24e+003    0          
     Persistence Time: 340 hr




                    

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