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ChemSpider 2D Image | (Oxan-4-yl)methanol | C6H12O2

(Oxan-4-yl)methanol

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID2053988

More details:

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

(Oxan-4-yl)methanol
(TETRAHYDRO-2H-PYRAN-4-YL)METHANOL
14774-37-9 [RN]
2H-Pyran-4-methanol, tetrahydro- [ACD/Index Name]
4-(Hydroxymethyl)tetrahydropyran
T6OTJ D1Q [WLN]
Tetrahydro-2H-pyran-4-methanol
Tetrahydro-2H-pyran-4-ylmethanol [ACD/IUPAC Name]
Tetrahydro-2H-pyran-4-ylmethanol [German] [ACD/IUPAC Name]
Tétrahydro-2H-pyran-4-ylméthanol [French] [ACD/IUPAC Name]
More...

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

MFCD00457804 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
ZINC00161997 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      23-26-37/39-60 Alfa Aesar H64568
      37/38-41 Alfa Aesar H64568
      Danger Alfa Aesar H64568
      H318-H335-H315 Alfa Aesar H64568
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H64568

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 218.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.9±6.0 kJ/mol
Flash Point: 97.7±12.7 °C
Index of Refraction: 1.445
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.09
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.09
Polar Surface Area: 29 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 116.1±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0998  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.586e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3275e+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]:  9.618E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -6.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5036
   Biowin2 (Non-Linear Model)     :   0.2784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6699
   Biowin6 (MITI Non-Linear Model):   0.7884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2970
 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):  11.9 Pa (0.0893 mm Hg)
  Log Koa (Koawin est  ): 7.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-007 
       Octanol/air (Koa) model:  2.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.1E-006 
       Mackay model           :  2.02E-005 
       Octanol/air (Koa) model:  0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8283 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.46E-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: 0.38 (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       0.113           8.61         1000       
   Water     38.7            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 549 hr

Click to predict properties on the Chemicalize site


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