ChemSpider 2D Image | 4''-Nitro-1,1':4',1''-terphenyl-4-amine | C18H14N2O2

4''-Nitro-1,1':4',1''-terphenyl-4-amine

  • Molecular FormulaC18H14N2O2
  • Average mass290.316 Da
  • Monoisotopic mass290.105530 Da
  • ChemSpider ID16498640

More details:

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

[1,1':4',1''-Terphenyl]-4-amine, 4''-nitro- [ACD/Index Name]
4''-Nitro-1,1':4',1''-terphenyl-4-amin [German] [ACD/IUPAC Name]
4''-Nitro-1,1':4',1''-terphenyl-4-amine [ACD/IUPAC Name]
4''-Nitro-1,1':4',1''-terphényl-4-amine [French] [ACD/IUPAC Name]
(4''-nitro-1,1':4',1''-terphenyl-4-yl)amine
34-Nitro[11,21:24,31-terphenyl]-14-amine
38190-45-3 [RN]
4',1'']terphenyl-4''-ylamine
4-[4-(4-nitrophenyl)phenyl]aniline
4’’-Nitro-[1,1’:4’,1’’-terphenyl]-4-amine
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.9±24.6 °C
    Index of Refraction: 1.658
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1164.32
    ACD/KOC (pH 5.5): 5393.21
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1206.48
    ACD/KOC (pH 7.4): 5588.49
    Polar Surface Area: 72 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 234.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.16E-008 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):  0.9532
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-011  atm-m3/mole
   Group Method:   1.14E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0705
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3982
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8010
 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):  1.09E-005 Pa (8.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4581 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.369E+004
      Log Koc:  4.867 

 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 = 2.705 (BCF = 506.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.751E+006  hours   (3.646E+005 days)
    Half-Life from Model Lake : 9.546E+007  hours   (3.978E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.011           3.23         1000       
   Water     10.7            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  6.67            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement