ChemSpider 2D Image | 2-Methyl-1-(2-octanylamino)-2-propanol | C12H27NO

2-Methyl-1-(2-octanylamino)-2-propanol

  • Molecular FormulaC12H27NO
  • Average mass201.349 Da
  • Monoisotopic mass201.209259 Da
  • ChemSpider ID243793

More details:

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

2-Methyl-1-(2-octanylamino)-2-propanol [ACD/IUPAC Name]
2-Methyl-1-(2-octanylamino)-2-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1-(2-octanylamino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 2-methyl-1-[(1-methylheptyl)amino]- [ACD/Index Name]
2-methyl-1-[(octan-2-yl)amino]propan-2-ol
500555-60-2 [RN]
MFCD14675786

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

NSC128249 [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: 293.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.8±6.0 kJ/mol
Flash Point: 54.3±10.5 °C
Index of Refraction: 1.450
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.75
Polar Surface Area: 32 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 233.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00082  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  1009
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4753.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.7990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4615
   Biowin6 (MITI Non-Linear Model):   0.3503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0332
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 9.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  0.000718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.0543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5084 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194
      Log Koc:  2.288 

 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 = 1.679 (BCF = 47.7)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.066E+004  hours   (3361 days)
    Half-Life from Model Lake : 8.801E+005  hours   (3.667E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0958          2.03         1000       
   Water     20.7            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.41            3.24e+003    0          
     Persistence Time: 588 hr

Click to predict properties on the Chemicalize site


Advertisement