ChemSpider 2D Image | 4-(Hydroxymethyl)cyclohexanone | C7H12O2

4-(Hydroxymethyl)cyclohexanone

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID14280819

More details:






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

4-(Hydroxymethyl)cyclohexanon [German] [ACD/IUPAC Name]
4-(Hydroxymethyl)cyclohexanone [ACD/IUPAC Name]
4-(Hydroxyméthyl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-(hydroxymethyl)- [ACD/Index Name]
MFCD08056334 [MDL number]
(4-Oxocyclohex-1-yl)methanol
(4-Oxocyclohex-1-yl)methanol, 1-(Hydroxymethyl)-4-oxocyclohexane
(4-Oxocyclohex-1-yl)methanol; 1-(Hydroxymethyl)-4-oxocyclohexane
[38580-68-6]
1-(Hydroxymethyl)-4-oxocyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43595]
    • Safety:

      20/21/22 Novochemy [NC-43595]
      20/21/36/37/39 Novochemy [NC-43595]
      GHS07; GHS09 Novochemy [NC-43595]
      H332; H403 Novochemy [NC-43595]
      IRRITANT Matrix Scientific 084270
      Irritant/Moisture Sensitive/Store under Argon SynQuest 53097, P311-A-79
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43595]
      R36/37/38 SynQuest 53097, P311-A-79
      S6,S7,S23,S24/25,S36/37/39,S45 SynQuest 53097, P311-A-79
      Warning Novochemy [NC-43595]
      Xn Novochemy [NC-43595]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 98.0±12.4 °C
Index of Refraction: 1.472
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.18
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.18
Polar Surface Area: 37 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 121.5±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00428  (Modified Grain method)
    Subcooled liquid VP: 0.00476 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.591e+005
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2271e+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 :   2.48E-009  atm-m3/mole
   Group Method:   2.50E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -6.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.8645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7505
   Biowin6 (MITI Non-Linear Model):   0.8709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1623
 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):  0.635 Pa (0.00476 mm Hg)
  Log Koa (Koawin est  ): 7.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-006 
       Octanol/air (Koa) model:  2.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.000233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4550 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434
      Log Koc:  0.157 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.651E+006  hours   (1.105E+005 days)
    Half-Life from Model Lake : 2.892E+007  hours   (1.205E+006 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       0.00583         13.9         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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