ChemSpider 2D Image | 1-(Diphenylamino)-3-(methylamino)-2-propanol | C16H20N2O

1-(Diphenylamino)-3-(methylamino)-2-propanol

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID2411080

More details:

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

1-(Diphenylamino)-3-(methylamino)-2-propanol [ACD/IUPAC Name]
1-(Diphenylamino)-3-(methylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(Diphénylamino)-3-(méthylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(diphenylamino)-3-(methylamino)propan-2-ol
2-Propanol, 1-(diphenylamino)-3-(methylamino)- [ACD/Index Name]
801228-38-6 [RN]
1-(methylamino)-3-(N-phenylanilino)propan-2-ol
1-Diphenylamino-3-methylaminopropan-2-ol
1-Diphenylamino-3-methylamino-propan-2-ol
AC1MKLP0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43238135 [DBID]
BAS 09914758 [DBID]
MFCD06011066 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 429.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 213.6±25.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.28
    Polar Surface Area: 36 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 230.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-008  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  2522
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.446E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6401
 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):  7.88E-005 Pa (5.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.0454 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  802.1
      Log Koc:  2.904 

 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 = 0.404 (BCF = 2.533)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+009  hours   (1.248E+008 days)
    Half-Life from Model Lake : 3.267E+010  hours   (1.361E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       7.07e-006       0.867        1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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