Found 351 results

Search term: MF = 'C_{23}H_{27}N_{3}'
ChemSpider 2D Image | 4-[4-Amino-3-(4-aminobenzyl)benzyl]-2-ethyl-6-methylaniline | C23H27N3

4-[4-Amino-3-(4-aminobenzyl)benzyl]-2-ethyl-6-methylaniline

  • Molecular FormulaC23H27N3
  • Average mass345.481 Da
  • Monoisotopic mass345.220490 Da
  • ChemSpider ID2288862

More details:

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

298-137-6 [EINECS]
4-((4-Amino-3-ethyl-5-methylphenyl)methyl)-2-((4-aminophenyl)methyl)aniline
4-[(4-Amino-3-ethyl-5-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]benzenamine
4-[4-Amino-3-(4-aminobenzyl)benzyl]-2-ethyl-6-methylanilin [German] [ACD/IUPAC Name]
4-[4-Amino-3-(4-aminobenzyl)benzyl]-2-ethyl-6-methylaniline [ACD/IUPAC Name]
4-[4-Amino-3-(4-aminobenzyl)benzyl]-2-éthyl-6-méthylaniline [French] [ACD/IUPAC Name]
93778-04-2 [RN]
Benzenamine, 4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]- [ACD/Index Name]
4-(4-Amino-3-(4-aminobenzyl)benzyl)-2-ethyl-6-methylaniline
4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]aniline

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 323.3±25.6 °C
Index of Refraction: 1.658
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 183.27
ACD/KOC (pH 5.5): 1203.60
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.84
ACD/KOC (pH 7.4): 2297.48
Polar Surface Area: 78 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 304.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.55E-009 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):  0.455
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-015  atm-m3/mole
   Group Method:   2.03E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -12.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1005
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7314  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8400
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6729
 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):  3.4E-007 Pa (2.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82 
       Octanol/air (Koa) model:  1.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1053 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.95E+006
      Log Koc:  6.470 

 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 = 3.052 (BCF = 1127)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.361E+012  hours   (2.234E+011 days)
    Half-Life from Model Lake : 5.848E+013  hours   (2.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       1.61e-007       1.26         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

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