ChemSpider 2D Image | 4,4′′-diamino-p-terphenyl | C18H16N2

4,4′′-diamino-p-terphenyl

  • Molecular FormulaC18H16N2
  • Average mass260.333 Da
  • Monoisotopic mass260.131348 Da
  • ChemSpider ID94708

More details:

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

4,4'-Diaminoterphenyl
[1,1':4',1''-Terphenyl]-4,4''-diamine [ACD/Index Name]
1,1':4',1''-Terphenyl-4,4''-diamin [German] [ACD/IUPAC Name]
1,1':4',1''-Terphenyl-4,4''-diamine [ACD/IUPAC Name]
1,1':4',1''-Terphényl-4,4''-diamine [French] [ACD/IUPAC Name]
3365-85-3 [RN]
4,4′′-diamino-p-terphenyl
4,4''-DIAMINO-P-TERPHENYL
(1,1':4',1''-Terphenyl)-4,4''-diamine
[3365-85-3] [RN]
More...

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

CCRIS 4965 [DBID]
EU-0084541 [DBID]
ZINC00227125 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 296.3±22.6 °C
Index of Refraction: 1.670
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 161.52
ACD/KOC (pH 5.5): 1281.58
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.38
ACD/KOC (pH 7.4): 1439.16
Polar Surface Area: 52 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 224.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  14.71
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1561
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2791
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8647
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 13.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  7.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.2247 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+005
      Log Koc:  5.015 

 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 = 2.139 (BCF = 137.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.687E+008  hours   (7.029E+006 days)
    Half-Life from Model Lake :  1.84E+009  hours   (7.668E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000304        1.64         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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