ChemSpider 2D Image | 5-Ethoxy-N,N-dimethyl-2,4-dinitroaniline | C10H13N3O5

5-Ethoxy-N,N-dimethyl-2,4-dinitroaniline

  • Molecular FormulaC10H13N3O5
  • Average mass255.227 Da
  • Monoisotopic mass255.085526 Da
  • ChemSpider ID3240088

More details:

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

5-Ethoxy-N,N-dimethyl-2,4-dinitroanilin [German] [ACD/IUPAC Name]
5-Ethoxy-N,N-dimethyl-2,4-dinitroaniline [ACD/IUPAC Name]
5-Éthoxy-N,N-diméthyl-2,4-dinitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 5-ethoxy-N,N-dimethyl-2,4-dinitro- [ACD/Index Name]
(5-ethoxy-2,4-dinitrophenyl)dimethylamine
(5-Ethoxy-2,4-dinitro-phenyl)-dimethyl-amine

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

A2141/0089883 [DBID]
ZINC04182332 [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: 411.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.7±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.03
ACD/KOC (pH 5.5): 556.18
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.03
ACD/KOC (pH 7.4): 556.18
Polar Surface Area: 104 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 191.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-006  (Modified Grain method)
    Subcooled liquid VP: 5.03E-005 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):  66.17
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -7.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0574
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   3.0519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2449
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8925
 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):  0.00671 Pa (5.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000447 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4119 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.2
      Log Koc:  2.147 

 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 = 1.576 (BCF = 37.66)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.085E+005  hours   (1.702E+004 days)
    Half-Life from Model Lake : 4.456E+006  hours   (1.857E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0107          3.54         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.261           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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