ChemSpider 2D Image | 1-(Dimethylamino)-3-(diphenylamino)-2-propanol | C17H22N2O

1-(Dimethylamino)-3-(diphenylamino)-2-propanol

  • Molecular FormulaC17H22N2O
  • Average mass270.369 Da
  • Monoisotopic mass270.173218 Da
  • ChemSpider ID2649322

More details:

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

1-(Dimethylamino)-3-(diphenylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(Dimethylamino)-3-(diphenylamino)-2-propanol [ACD/IUPAC Name]
1-(Diméthylamino)-3-(diphénylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(Dimethylamino)-3-(diphenylamino)propan-2-ol
2-Propanol, 1-(dimethylamino)-3-(diphenylamino)- [ACD/Index Name]
1-(dimethylamino)-3-(N-phenylanilino)propan-2-ol
14503-72-1 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 401.1±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 187.7±18.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.87
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 8.34
    ACD/KOC (pH 7.4): 72.34
    Polar Surface Area: 27 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 245.2±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-008  (Modified Grain method)
    Subcooled liquid VP: 5.46E-007 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):  1388
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4398.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.3634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0304
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9718
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.3102 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.644 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  931.6
      Log Koc:  2.969 

 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 = 0.566 (BCF = 3.683)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+009  hours   (5.83E+007 days)
    Half-Life from Model Lake : 1.527E+010  hours   (6.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.54e-005       0.855        1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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