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ChemSpider 2D Image | N-(2-Methyl-5-nitrophenyl)-9-acridinamine | C20H15N3O2

N-(2-Methyl-5-nitrophenyl)-9-acridinamine

  • Molecular FormulaC20H15N3O2
  • Average mass329.352 Da
  • Monoisotopic mass329.116425 Da
  • ChemSpider ID3855316

More details:

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

9-Acridinamine, N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
N-(2-Methyl-5-nitrophenyl)-9-acridinamin [German] [ACD/IUPAC Name]
N-(2-Methyl-5-nitrophenyl)-9-acridinamine [ACD/IUPAC Name]
N-(2-Méthyl-5-nitrophényl)-9-acridinamine [French] [ACD/IUPAC Name]
N-(2-METHYL-5-NITROPHENYL)ACRIDIN-9-AMINE

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

ZINC03896842 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.6±28.7 °C
Index of Refraction: 1.759
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 48.39
ACD/KOC (pH 5.5): 154.89
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 1709.71
ACD/KOC (pH 7.4): 5472.29
Polar Surface Area: 71 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 245.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-018  (Modified Grain method)
    Subcooled liquid VP: 1.17E-015 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):  2.658
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5255 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -21.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4112
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3058
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3009
 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):  1.56E-013 Pa (1.17E-015 mm Hg)
  Log Koa (Koawin est  ): 23.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+007 
       Octanol/air (Koa) model:  2.29E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.5456 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.98E+006
      Log Koc:  6.297 

 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 = 1.442 (BCF = 27.65)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.735E+019  hours   (2.806E+018 days)
    Half-Life from Model Lake : 7.348E+020  hours   (3.062E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.02e-007       1.08         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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