ChemSpider 2D Image | MFCD18430387 | C21H20N2

MFCD18430387

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID1459304

More details:






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

(7E)-N-(4-Methylphenyl)-7-[(4-methylphenyl)imino]-1,3,5-cycloheptatrien-1-amin [German] [ACD/IUPAC Name]
(7E)-N-(4-Methylphenyl)-7-[(4-methylphenyl)imino]-1,3,5-cycloheptatrien-1-amine [ACD/IUPAC Name]
(7E)-N-(4-Méthylphényl)-7-[(4-méthylphényl)imino]-1,3,5-cycloheptatrién-1-amine [French] [ACD/IUPAC Name]
(7Z)-N-(4-methylphenyl)-7-[(4-methylphenyl)imino]cyclohepta-1,3,5-trien-1-amine
1,3,5-Cycloheptatrien-1-amine, N-(4-methylphenyl)-7-[(4-methylphenyl)imino]-, (7E)- [ACD/Index Name]
1,3,5-Cycloheptatrien-1-amine, N-(4-methylphenyl)-7-[(4-methylphenyl)imino]-, (7Z)-
MFCD18430387
(7Z)-N-(4-METHYLPHENYL)-7-(4-METHYLPHENYL)IMINOCYCLOHEPTA-1,3,5-TRIEN-1-AMINE
6437-77-0 [RN]
N-(4-methylphenyl)-7-(4-methylphenyl)iminocyclohepta-1,3,5-trien-1-amine

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

ZINC02267327 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 456.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 229.9±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1015.49
ACD/KOC (pH 5.5): 4750.15
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.94
ACD/KOC (pH 7.4): 5444.54
Polar Surface Area: 24 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 292.8±7.0 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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.05174
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056535 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.311E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4801
   Biowin2 (Non-Linear Model)     :   0.1182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1596
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3163
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1675 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.779E+005
      Log Koc:  5.679 

 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 = 4.144 (BCF = 1.395e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5287  hours   (220.3 days)
    Half-Life from Model Lake : 5.782E+004  hours   (2409 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.0186          1.1          1000       
   Water     3.09            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.3            8.1e+003     0          
     Persistence Time: 2.73e+003 hr




                    

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