ChemSpider 2D Image | MFCD01321150 | C12H24O2

MFCD01321150

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID77406

More details:






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

1,2-Cyclododecandiol [German] [ACD/IUPAC Name]
1,2-Cyclododecanediol [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cyclododécanediol [French] [ACD/IUPAC Name]
239-256-5 [EINECS]
4422-05-3 [RN]
Cyclododecane-1,2-diol
MFCD01321150
"CYCLODODECANE-1,2-DIOL"
[15199-41-4]
1,2-Cyclododecanediol (cis+ trans)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 339.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 158.2±13.6 °C
Index of Refraction: 1.478
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.96
ACD/KOC (pH 5.5): 1038.86
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.96
ACD/KOC (pH 7.4): 1038.86
Polar Surface Area: 40 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 206.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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):  49.13
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-007  atm-m3/mole
   Group Method:   5.60E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -4.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8176  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6606
   Biowin6 (MITI Non-Linear Model):   0.7021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0196
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 7.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9557 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.96
      Log Koc:  1.203 

 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 = 1.958 (BCF = 90.79)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        847  hours   (35.29 days)
    Half-Life from Model Lake :       9359  hours   (390 days)

 Removal In Wastewater Treatment:
    Total removal:              11.99  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.639           7.34         1000       
   Water     24.1            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.965           3.24e+003    0          
     Persistence Time: 479 hr




                    

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