ChemSpider 2D Image | diphenylaminoethanol | C14H15NO

diphenylaminoethanol

  • Molecular FormulaC14H15NO
  • Average mass213.275 Da
  • Monoisotopic mass213.115356 Da
  • ChemSpider ID72777

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

2-(diphenylamino)ethan-1-ol
2-(Diphenylamino)ethanol [ACD/IUPAC Name]
2-(Diphenylamino)ethanol [German] [ACD/IUPAC Name]
2-(Diphénylamino)éthanol [French] [ACD/IUPAC Name]
228-646-0 [EINECS]
2-Diphenylamino-ethanol
6315-51-1 [RN]
diphenylaminoethanol
Ethanol, 2-(diphenylamino)- [ACD/Index Name]
[6315-51-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2106990 [DBID]
CCRIS 4693 [DBID]
NSC 21083 [DBID]
NSC21083 [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: 365.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 187.1±21.8 °C
    Index of Refraction: 1.625
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.65
    ACD/KOC (pH 5.5): 931.10
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.65
    ACD/KOC (pH 7.4): 931.11
    Polar Surface Area: 23 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 188.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-007  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  133.5
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8557
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.1968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5720
 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):  0.000764 Pa (5.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.00418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.8449 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.9
      Log Koc:  2.412 

 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 = 0.856 (BCF = 7.177)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.222E+005  hours   (3.426E+004 days)
    Half-Life from Model Lake : 8.969E+006  hours   (3.737E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00799         1.19         1000       
   Water     14.4            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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