ChemSpider 2D Image | MFCD00274225 | C8H19N

MFCD00274225

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID3607853

More details:

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

2-Propanamine, N,2-dimethyl-N-(1-methylethyl)- [ACD/Index Name]
85523-00-8 [RN]
MFCD00274225
N-Isopropyl-N,2-dimethyl-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-N,2-dimethyl-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-N,2-diméthyl-2-propanamine [French] [ACD/IUPAC Name]
N-Isopropyl-N-methyl-tert-butylamine
2-Propanamine,N,2-dimethyl-N-(1-methylethyl)-
N-isopropyl-N-methyl-t-butylamine
TERT-BUTYL(ISOPROPYL)METHYLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

443328_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: 115.8±8.0 °C at 760 mmHg
Vapour Pressure: 18.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 12.5±8.5 °C
Index of Refraction: 1.422
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 168.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.005e+004
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2968
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.1639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2163
 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):  3.8E+003 Pa (28.5 mm Hg)
  Log Koa (Koawin est  ): 4.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-010 
       Octanol/air (Koa) model:  8.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-008 
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  6.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1432 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.6
      Log Koc:  2.300 

 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 = 1.078 (BCF = 11.98)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.568  hours
    Half-Life from Model Lake :      156.1  hours   (6.503 days)

 Removal In Wastewater Treatment:
    Total removal:               9.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.43  percent
    Total to Air:                6.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.426           2.98         1000       
   Water     24.5            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.145           8.1e+003     0          
     Persistence Time: 570 hr

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