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ChemSpider 2D Image | 10-Ethyl-N-(4-methylphenyl)-9(10H)-acridinimine | C22H20N2

10-Ethyl-N-(4-methylphenyl)-9(10H)-acridinimine

  • Molecular FormulaC22H20N2
  • Average mass312.408 Da
  • Monoisotopic mass312.162659 Da
  • ChemSpider ID2858464

More details:

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

10-Ethyl-N-(4-methylphenyl)-9(10H)-acridinimin [German] [ACD/IUPAC Name]
10-Ethyl-N-(4-methylphenyl)-9(10H)-acridinimine [ACD/IUPAC Name]
10-Éthyl-N-(4-méthylphényl)-9(10H)-acridinimine [French] [ACD/IUPAC Name]
Benzenamine, N-(10-ethyl-9(10H)-acridinylidene)-4-methyl- [ACD/Index Name]

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

ZINC04750906 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.8±26.8 °C
Index of Refraction: 1.618
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 126.11
ACD/KOC (pH 5.5): 299.86
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 126.80
ACD/KOC (pH 7.4): 301.49
Polar Surface Area: 16 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 286.4±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.001541
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4482
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1791  (months      )
   Biowin4 (Primary Survey Model) :   3.0405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1122
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8093
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9895 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.622E+005
      Log Koc:  5.983 

 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 = 4.456 (BCF = 2.859e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4906  hours   (204.4 days)
    Half-Life from Model Lake : 5.367E+004  hours   (2236 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0125          1.23         1000       
   Water     1.75            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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