ChemSpider 2D Image | 5-Chloro-2-(4-chlorophenoxy)-N,N-diethyl-4-nitroaniline | C16H16Cl2N2O3

5-Chloro-2-(4-chlorophenoxy)-N,N-diethyl-4-nitroaniline

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID2055364

More details:

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

302-139-5 [EINECS]
5-Chlor-2-(4-chlorphenoxy)-N,N-diethyl-4-nitroanilin [German] [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophenoxy)-N,N-diethyl-4-nitroaniline [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophénoxy)-N,N-diéthyl-4-nitroaniline [French] [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophenoxy)-N,N-diethyl-4-nitrobenzenamine
94094-38-9 [RN]
Benzenamine, 5-chloro-2-(4-chlorophenoxy)-N,N-diethyl-4-nitro- [ACD/Index Name]
MFCD00100123 [MDL number]
N-[5-chloro-2-(4-chlorophenoxy)-4-nitrophenyl]-N,N-diethylamine
N1,N1-diethyl-5-chloro-2-(4-chlorophenoxy)-4-nitroaniline

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

ZINC04276902 [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: 463.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14914.45
ACD/KOC (pH 5.5): 33810.11
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14915.55
ACD/KOC (pH 7.4): 33812.59
Polar Surface Area: 58 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 266.8±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.03894
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.541E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -6.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1648
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5185  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6853  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2605
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7591
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6640 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.408E+004
      Log Koc:  4.149 

 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 = 3.962 (BCF = 9152)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+005  hours   (6431 days)
    Half-Life from Model Lake : 1.684E+006  hours   (7.016E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00979         8.96         1000       
   Water     1.23            4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  41.9            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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