ChemSpider 2D Image | 2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL | C8H16O2

2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID68858

More details:






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

1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- [ACD/Index Name]
2,2,4,4-Tetramethyl-1,3-cyclobutandiol [German] [ACD/IUPAC Name]
2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIOL [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-1,3-cyclobutanediol [French] [ACD/IUPAC Name]
2,2,4,4-tetramethylcyclobutane-1,3-diol
221-140-0 [EINECS]
3010-96-6 [RN]
1,1,3,3-Tetramethylcyclobutanediol
2 2 4 4-Tetramethyl-1 3-Cyclobutanediol
2,2,4,4-TETRAMETHYL-1,3-CYCLOB
More...

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

131946_ALDRICH [DBID]
AI3-26279 [DBID]
NCIOpen2_001301 [DBID]
NSC 46473 [DBID]
NSC46473 [DBID]
NSC92373 [DBID]
ZINC00388207 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 96.8±13.0 °C
Index of Refraction: 1.480
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.74
ACD/KOC (pH 5.5): 121.50
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 121.50
Polar Surface Area: 40 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 141.8±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00584  (Modified Grain method)
    Subcooled liquid VP: 0.00782 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):  6675
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2998e+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 :   3.16E-007  atm-m3/mole
   Group Method:   2.03E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -4.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6285
   Biowin2 (Non-Linear Model)     :   0.4378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7671
   Biowin6 (MITI Non-Linear Model):   0.7286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1938
 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):  1.04 Pa (0.00782 mm Hg)
  Log Koa (Koawin est  ): 6.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  3.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  2.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7018 E-12 cm3/molecule-sec
      Half-Life =     1.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (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 = 0.274 (BCF = 1.881)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2226  hours   (92.76 days)
    Half-Life from Model Lake : 2.439E+004  hours   (1016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24            38.3         1000       
   Water     37.9            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 433 hr




                    

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