ChemSpider 2D Image | OXT 101 | C6H12O2

OXT 101

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID68916

More details:

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

(3-Ethyl-3-oxetanyl)methanol [ACD/IUPAC Name]
(3-Ethyl-3-oxetanyl)methanol [German] [ACD/IUPAC Name]
(3-Éthyl-3-oxétanyl)méthanol [French] [ACD/IUPAC Name]
(3-Ethyloxetan-3-Yl)Methanol
221-254-0 [EINECS]
3047-32-3 [RN]
3-Ethyl-3-oxetanemethanol
3-Oxetanemethanol, 3-ethyl- [ACD/Index Name]
OXT 101
OXT-101
More...

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

622325VBYO [DBID]
MFCD00190143 [DBID]
444197_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:622325VBYO [DBID]
ZINC00396127 [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: 203.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 86.5±12.7 °C
Index of Refraction: 1.443
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 40.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 40.00
Polar Surface Area: 29 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 116.6±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.236  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.708e+005
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5957e+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 :   5.43E-009  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.112E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -6.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3197
   Biowin2 (Non-Linear Model)     :   0.0644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7355
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1097
 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):  28 Pa (0.21 mm Hg)
  Log Koa (Koawin est  ): 6.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-006 
       Mackay model           :  8.57E-006 
       Octanol/air (Koa) model:  0.000194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4013 E-12 cm3/molecule-sec
      Half-Life =     1.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+005  hours   (4842 days)
    Half-Life from Model Lake : 1.268E+006  hours   (5.283E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.121           27.3         1000       
   Water     38.2            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 570 hr

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