ChemSpider 2D Image | Ethyl (4-{(E)-[4-(diisobutylamino)-3-nitrobenzylidene]amino}phenyl)acetate | C25H33N3O4

Ethyl (4-{(E)-[4-(diisobutylamino)-3-nitrobenzylidene]amino}phenyl)acetate

  • Molecular FormulaC25H33N3O4
  • Average mass439.547 Da
  • Monoisotopic mass439.247101 Da
  • ChemSpider ID3589943

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-{(E)-[4-(Diisobutylamino)-3-nitrobenzylidène]amino}phényl)acétate d'éthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[(1E)-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylene]amino]-, ethyl ester [ACD/Index Name]
Ethyl (4-{(E)-[4-(diisobutylamino)-3-nitrobenzylidene]amino}phenyl)acetate [ACD/IUPAC Name]
Ethyl [4-({(E)-[4-(diisobutylamino)-3-nitrophenyl]methylene}amino)phenyl]acetate
Ethyl-(4-{(E)-[4-(diisobutylamino)-3-nitrobenzyliden]amino}phenyl)acetat [German] [ACD/IUPAC Name]
{4-[(4-Diisobutylamino-3-nitro-benzylidene)-amino]-phenyl}-acetic acid ethyl ester
ethyl (4-{[(E)-{4-[bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene]amino}phenyl)acetate
ethyl 2-[4-((1E)-2-{4-[bis(2-methylpropyl)amino]-3-nitrophenyl}-1-azavinyl)phenyl]acetate
ETHYL 2-{4-[(E)-({4-[BIS(2-METHYLPROPYL)AMINO]-3-NITROPHENYL}METHYLIDENE)AMINO]PHENYL}ACETATE

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

A1986/0083484 [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: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.4±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11283.22
ACD/KOC (pH 5.5): 26094.34
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13862.71
ACD/KOC (pH 7.4): 32059.85
Polar Surface Area: 88 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 398.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-019  (Modified Grain method)
    Subcooled liquid VP: 5.33E-016 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):  0.3137
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.683E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -17.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5614
   Biowin2 (Non-Linear Model)     :   0.3071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0361  (months      )
   Biowin4 (Primary Survey Model) :   3.0845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3079
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9129
 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):  7.11E-014 Pa (5.33E-016 mm Hg)
  Log Koa (Koawin est  ): 22.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+007 
       Octanol/air (Koa) model:  4.32E+009 
   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 =  71.9537 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 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    :  2.318E+006
      Log Koc:  6.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.669 (BCF = 466.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.77E+016  hours   (1.571E+015 days)
    Half-Life from Model Lake : 4.112E+017  hours   (1.713E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000533        3.57         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.8             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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