Found 4444 results

Search term: MF = 'C_{22}H_{24}N_{2}O_{6}'
ChemSpider 2D Image | 4,4'-[(3,3'-Dimethyl-4,4'-biphenyldiyl)diimino]bis(4-oxobutanoic acid) | C22H24N2O6

4,4'-[(3,3'-Dimethyl-4,4'-biphenyldiyl)diimino]bis(4-oxobutanoic acid)

  • Molecular FormulaC22H24N2O6
  • Average mass412.436 Da
  • Monoisotopic mass412.163422 Da
  • ChemSpider ID898234

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

4,4'-[(3,3'-Dimethyl-4,4'-biphenyldiyl)diimino]bis(4-oxobutanoic acid) [ACD/IUPAC Name]
4,4'-[(3,3'-Dimethyl-4,4'-biphenyldiyl)diimino]bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
Acide 4,4'-[(3,3'-diméthyl-4,4'-biphényldiyl)diimino]bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]
Butanoic acid, 4,4'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)diimino]bis[4-oxo- [ACD/Index Name]
293761-41-8 [RN]
3-(N-{4-[4-(3-carboxypropanoylamino)-3-methylphenyl]-2-methylphenyl}carbamoyl)propanoic acid
4-({4'-[(3-carboxypropanoyl)amino]-3,3'-dimethyl[1,1'-biphenyl]-4-yl}amino)-4-oxobutanoic acid
4-({4'-[(4-hydroxy-4-oxobutanoyl)amino]-3,3'-dimethyl[1,1'-biphenyl]-4-yl}amino)-4-oxobutanoic acid
4-({4-[(4-hydroxy-4-oxobutanoyl)amino]-3,3-dimethyl[1,1-biphenyl]-4-yl}amino)-4-oxobutanoic acid
4,4'-[(3,3'-dimethyl-4,4'-biphenyldiyl)di(imino)]bis(4-oxobutanoic acid)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32324022 [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: 727.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 394.0±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.69
    ACD/LogD (pH 7.4): -2.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 308.7±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-018  (Modified Grain method)
    Subcooled liquid VP: 1.92E-014 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):  489
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.444E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -20.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2262
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7588  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2976  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4306
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1383
 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):  2.56E-012 Pa (1.92E-014 mm Hg)
  Log Koa (Koawin est  ): 21.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  4.07E+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 =  30.2467 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.244 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    :  9930
      Log Koc:  3.997 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+019  hours   (4.857E+017 days)
    Half-Life from Model Lake : 1.272E+020  hours   (5.299E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.81e-007       8.49         1000       
   Water     35.8            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

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