ChemSpider 2D Image | (Amoc)2O | C12H22O5

(Amoc)2O

  • Molecular FormulaC12H22O5
  • Average mass246.300 Da
  • Monoisotopic mass246.146729 Da
  • ChemSpider ID3778400

More details:

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

(Amoc)2O
1,3-Bis(1,1-dimethylpropyl) dicarbonate
272-436-1 [EINECS]
68835-89-2 [RN]
Bis(2-methyl-2-butanyl) dicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-butanyl)dicarbonat [German] [ACD/IUPAC Name]
Bis(2-methylbutan-2-yl) dicarbonate
Carbonic acid, (1,1-dimethylpropoxy)carbonyl 1,1-dimethylpropyl ester [ACD/Index Name]
Dicarbonate de bis(2-méthyl-2-butanyle) [French] [ACD/IUPAC Name]
Di-tert-amyl dicarbonate
More...

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

2265846 [DBID]
33425_FLUKA [DBID]
359831_ALDRICH [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: 301.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 104.4±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.39
ACD/KOC (pH 5.5): 1118.03
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.39
ACD/KOC (pH 7.4): 1118.03
Polar Surface Area: 62 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 240.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.26
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -0.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2624
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.1855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2578
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.665 Pa (0.00499 mm Hg)
  Log Koa (Koawin est  ): 3.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-006 
       Octanol/air (Koa) model:  9.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  7.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3013 E-12 cm3/molecule-sec
      Half-Life =     3.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.5
      Log Koc:  2.273 

 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 = 1.495 (BCF = 31.24)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00431 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.815  hours
    Half-Life from Model Lake :      151.4  hours   (6.308 days)

 Removal In Wastewater Treatment:
    Total removal:              63.97  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:               61.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.2            77.8         1000       
   Water     34.1            1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  0.604           1.3e+004     0          
     Persistence Time: 258 hr

Click to predict properties on the Chemicalize site


Advertisement