ChemSpider 2D Image | MFCD00578842 | C14H13N3O4

MFCD00578842

  • Molecular FormulaC14H13N3O4
  • Average mass287.271 Da
  • Monoisotopic mass287.090607 Da
  • ChemSpider ID527815

More details:

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

2,4-Dinitro-N-(2-phenylethyl)anilin [German] [ACD/IUPAC Name]
2,4-Dinitro-N-(2-phenylethyl)aniline [ACD/IUPAC Name]
2,4-Dinitro-N-(2-phényléthyl)aniline [French] [ACD/IUPAC Name]
2,4-dinitro-N-phenethylaniline
Benzeneethanamine, N-(2,4-dinitrophenyl)- [ACD/Index Name]
MFCD00578842
Phenethylamine, N-(2,4-dinitrophenyl)-
(2,4-dinitrophenyl)(2-phenylethyl)amine
(2,4-Dinitro-phenyl)-phenethyl-amine
29723-30-6 [RN]
More...

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

ZINC03879128 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 562.63
ACD/KOC (pH 5.5): 3237.51
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 562.63
ACD/KOC (pH 7.4): 3237.51
Polar Surface Area: 104 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 209.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-015  (Modified Grain method)
    Subcooled liquid VP: 4.02E-013 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):  389.1
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -19.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2047  (months      )
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4406
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7346
 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):  5.36E-011 Pa (4.02E-013 mm Hg)
  Log Koa (Koawin est  ): 20.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E+004 
       Octanol/air (Koa) model:  2.1E+008 
   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 =  17.8177 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.204 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    :  2.804E+004
      Log Koc:  4.448 

 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 = 0.713 (BCF = 5.163)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.151E+017  hours   (2.146E+016 days)
    Half-Life from Model Lake : 5.619E+018  hours   (2.341E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.72e-008       14.4         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement