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Search term: MF = 'C_{18}H_{17}N_{3}'
ChemSpider 2D Image | N-(4-Aminophenyl)-N-phenyl-1,4-benzenediamine | C18H17N3

N-(4-Aminophenyl)-N-phenyl-1,4-benzenediamine

  • Molecular FormulaC18H17N3
  • Average mass275.348 Da
  • Monoisotopic mass275.142242 Da
  • ChemSpider ID172588

More details:

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

1,4-Benzenediamine, N1-(4-aminophenyl)-N1-phenyl- [ACD/Index Name]
4117-90-2 [RN]
N-(4-Aminophenyl)-N-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
N-(4-Aminophényl)-N-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-(4-Aminophenyl)-N-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-(4-Aminophenyl)-N-phenylbenzene-1,4-diamine
N1-(4-Aminophenyl)-N1-phenyl-1,4-benzenediamine
0-13-00-00113 [Beilstein]
0-13-00-00113 (BEILSTEIN HANDBOOK REFERENCE) [Beilstein]
1,4-Benzenediamine, N-(4-aminophenyl)-N-phenyl-
More...

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

BAS 03420825 [DBID]
BRN 2380352 [DBID]
MLS000525390 [DBID]
SMR000122264 [DBID]
ZINC03896284 [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: 508.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 256.9±20.7 °C
Index of Refraction: 1.716
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 18.99
ACD/KOC (pH 5.5): 174.38
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 102.89
ACD/KOC (pH 7.4): 944.64
Polar Surface Area: 55 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-009  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  30.22
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -10.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0880  (months      )
   Biowin4 (Primary Survey Model) :   2.9506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4004
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8168
 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):  6.11E-005 Pa (4.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0491 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.64 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.949E+005
      Log Koc:  5.290 

 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 = 1.780 (BCF = 60.31)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+009  hours   (5.988E+007 days)
    Half-Life from Model Lake : 1.568E+010  hours   (6.533E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       1.14e-005       1.28         1000       
   Water     9.87            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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