ChemSpider 2D Image | MFCD09264304 | C18H15N

MFCD09264304

  • Molecular FormulaC18H15N
  • Average mass245.318 Da
  • Monoisotopic mass245.120453 Da
  • ChemSpider ID9185412

More details:

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

[1,1':3',1''-Terphenyl]-2'-amine [ACD/Index Name]
1,1':3',1''-Terphenyl-2'-amin [German] [ACD/IUPAC Name]
1,1':3',1''-Terphenyl-2'-amine [ACD/IUPAC Name]
1,1':3',1''-Terphényl-2'-amine [French] [ACD/IUPAC Name]
2,6-diphenylaniline
87666-57-7 [RN]
MFCD09264304
m-Terphenyl-2'-amine
m-Terphenylamine
[1,1:3,1-terphenyl]-2-amine
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 204.3±14.6 °C
Index of Refraction: 1.636
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1783.56
ACD/KOC (pH 5.5): 7386.75
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1789.51
ACD/KOC (pH 7.4): 7411.39
Polar Surface Area: 26 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 222.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  2.937
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.221E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.7714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0686
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2460
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7136 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.659E+004
      Log Koc:  4.823 

 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 = 2.845 (BCF = 700)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.645E+004  hours   (2769 days)
    Half-Life from Model Lake : 7.251E+005  hours   (3.021E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0698          4.16         1000       
   Water     12              900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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