ChemSpider 2D Image | 2-[(2-Amino-2-methylpropyl)amino]-2-methyl-1-propanol | C8H20N2O

2-[(2-Amino-2-methylpropyl)amino]-2-methyl-1-propanol

  • Molecular FormulaC8H20N2O
  • Average mass160.257 Da
  • Monoisotopic mass160.157562 Da
  • ChemSpider ID197303

More details:

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

1-Propanol, 2-[(2-amino-2-methylpropyl)amino]-2-methyl- [ACD/Index Name]
2-[(2-Amino-2-methylpropyl)amino]-2-methyl-1-propanol [ACD/IUPAC Name]
2-[(2-Amino-2-methylpropyl)amino]-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-[(2-Amino-2-méthylpropyl)amino]-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-[(2-amino-2-methylpropyl)amino]-2-methylpropan-1-ol
72622-74-3 [RN]
N1-(1,1-DIMETHYL-2-HYDROXYETHYL)-2-METHYL-1,2-PROPANEDIAMINE
1-Propanol,2-[(2-amino-2-methylpropyl)amino]-2-methyl-
2-((2-Amino-2-methylpropyl)amino)-2-methylpropan-1-ol
2-(2-Amino-2-Methyl-Propylamino)-2-Methyl-Propan-1-Ol

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

MFCD00025544 [DBID]
NSC17716 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 261.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.0±6.0 kJ/mol
Flash Point: 111.9±20.4 °C
Index of Refraction: 1.471
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -3.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 170.7±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00182  (Modified Grain method)
    Subcooled liquid VP: 0.00359 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):  1e+006
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -10.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.6512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6988
   Biowin6 (MITI Non-Linear Model):   0.5172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3887
 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):  0.479 Pa (0.00359 mm Hg)
  Log Koa (Koawin est  ): 10.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  0.00729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5140 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.48
      Log Koc:  1.267 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+009  hours   (9.004E+007 days)
    Half-Life from Model Lake : 2.357E+010  hours   (9.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.79e-006       2.58         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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