ChemSpider 2D Image | 1-({2-[(4-Methylbenzyl)amino]ethyl}amino)-2-propanol | C13H22N2O

1-({2-[(4-Methylbenzyl)amino]ethyl}amino)-2-propanol

  • Molecular FormulaC13H22N2O
  • Average mass222.327 Da
  • Monoisotopic mass222.173218 Da
  • ChemSpider ID3907264

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

1-({2-[(4-Methylbenzyl)amino]ethyl}amino)-2-propanol [ACD/IUPAC Name]
1-({2-[(4-Methylbenzyl)amino]ethyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-({2-[(4-Méthylbenzyl)amino]éthyl}amino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[[2-[[(4-methylphenyl)methyl]amino]ethyl]amino]- [ACD/Index Name]
(2R)-1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-ol
1-({2-[(4-methylbenzyl)amino]ethyl}amino)propan-2-ol
1-[(2-{[(4-methylphenyl)methyl]amino}ethyl)amino]propan-2-ol
1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-ol
774556-77-3 [RN]
AC1NG7VI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42886732 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 370.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 117.6±14.3 °C
    Index of Refraction: 1.529
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): -2.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 44 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 220.1±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 7.88E-006 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):  4.654e+004
       log Kow used: 1.01 (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 :   2.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.417E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1628
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.1699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3951
 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):  0.00105 Pa (7.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  2.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0935 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.7348 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  491.8
      Log Koc:  2.692 

 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 = -0.570 (BCF = 0.2689)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+010  hours   (1.272E+009 days)
    Half-Life from Model Lake :  3.33E+011  hours   (1.387E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.11e-007       1.41         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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