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ChemSpider 2D Image | 1-tert-Butoxy-3,3-dimethylbutane | C10H22O

1-tert-Butoxy-3,3-dimethylbutane

  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID475333

More details:






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

1-tert-Butoxy-3,3-dimethylbutane
3,3-Dimethyl-1-[(2-methyl-2-propanyl)oxy]butan [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-[(2-methyl-2-propanyl)oxy]butane [ACD/IUPAC Name]
3,3-Diméthyl-1-[(2-méthyl-2-propanyl)oxy]butane [French] [ACD/IUPAC Name]
Butane, 1-(1,1-dimethylethoxy)-3,3-dimethyl- [ACD/Index Name]
Ether, tert-butyl 3,3-dimethylbutyl
tert-Butyl 3,3-dimethylbutyl ether
1-(1,1-Dimethylethoxy)-3,3-dimethylbutane
3,3-Dimethylbutyl tert.-butyl ether
4419-58-3 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 155.8±8.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 36.4±10.2 °C
Index of Refraction: 1.415
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.93
ACD/KOC (pH 5.5): 1764.27
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.93
ACD/KOC (pH 7.4): 1764.27
Polar Surface Area: 9 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 200.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.73
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-003  atm-m3/mole
   Group Method:   9.30E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -0.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0430
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.4067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5151
 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):  836 Pa (6.27 mm Hg)
  Log Koa (Koawin est  ): 4.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-009 
       Octanol/air (Koa) model:  4.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-007 
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  3.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9585 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.79
      Log Koc:  1.862 

 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 = 2.206 (BCF = 160.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.363  hours
    Half-Life from Model Lake :      120.4  hours   (5.015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    13.65  percent
    Total to Air:               67.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.82            19.8         1000       
   Water     18.6            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  2.55            8.1e+003     0          
     Persistence Time: 427 hr




                    

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