ChemSpider 2D Image | 3,3-dimethylbutanamine | C6H15N

3,3-dimethylbutanamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID18565

More details:

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

15673-00-4 [RN]
1-Butanamine, 3,3-dimethyl- [ACD/Index Name]
239-749-5 [EINECS]
3,3-Dimethyl-1-butanamin [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-butanamine [ACD/IUPAC Name]
3,3-Diméthyl-1-butanamine [French] [ACD/IUPAC Name]
3,3-Dimethylbutan-1-amine
3,3-dimethylbutanamine
3,3-dimethylbutylamine
1.2.2-Trimethylpropylamine
More...

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

MFCD00008201 [DBID]
183113_ALDRICH [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 110.7±8.0 °C at 760 mmHg
    Vapour Pressure: 23.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.9±3.0 kJ/mol
    Flash Point: 5.6±0.0 °C
    Index of Refraction: 1.422
    Molar Refractivity: 33.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): -1.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 25.5±3.0 dyne/cm
    Molar Volume: 131.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.127e+004
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40251 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-005  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.259E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -2.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.7228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.6539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4924
 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):  2.83E+003 Pa (21.2 mm Hg)
  Log Koa (Koawin est  ): 4.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-009 
       Octanol/air (Koa) model:  9.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-008 
       Mackay model           :  8.49E-008 
       Octanol/air (Koa) model:  7.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5989 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.9
      Log Koc:  2.127 

 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 = 0.614 (BCF = 4.107)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.22  hours
    Half-Life from Model Lake :      250.4  hours   (10.43 days)

 Removal In Wastewater Treatment:
    Total removal:               4.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                2.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            7.64         1000       
   Water     35.7            360          1000       
   Soil      63              720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 343 hr

    Click to predict properties on the Chemicalize site


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