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ChemSpider 2D Image | 3-Methyl-3-oxetanemethanol | C5H10O2

3-Methyl-3-oxetanemethanol

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID121487

More details:






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

(3-Methyl-3-oxetanyl)methanol [ACD/IUPAC Name]
(3-Methyl-3-oxetanyl)methanol [German] [ACD/IUPAC Name]
(3-Méthyl-3-oxétanyl)méthanol [French] [ACD/IUPAC Name]
(3-methyloxetan-3-yl)methanol
3143-02-0 [RN]
3-Hydroxymethyl-3-methyl-oxetane
3-Methyl-3-oxetanemethanol
3-Oxetanemethanol, 3-methyl- [ACD/Index Name]
(3-methyloxetan-3-yl)methan-1-ol
(3-Methyl-oxetan-3-yl)-methanol
More...

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

MFCD00010273 [DBID]
277681_ALDRICH [DBID]
ZINC00391225 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 152.2±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.85
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.85
Polar Surface Area: 29 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 99.0±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.805  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.989e+005
       log Kow used: -0.15 (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 :   4.09E-009  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -6.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3264
   Biowin2 (Non-Linear Model)     :   0.0775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7278
   Biowin6 (MITI Non-Linear Model):   0.8576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0838
 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):  95.7 Pa (0.718 mm Hg)
  Log Koa (Koawin est  ): 6.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-008 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-006 
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  8.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2525 E-12 cm3/molecule-sec
      Half-Life =     1.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-006 (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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+005  hours   (6028 days)
    Half-Life from Model Lake : 1.578E+006  hours   (6.576E+004 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       0.0934          31.1         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr




                    

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