ChemSpider 2D Image | 4,4'-[(3,3'-Diamino-4,4'-biphenyldiyl)bis(oxy)]dibutanoic acid | C20H24N2O6

4,4'-[(3,3'-Diamino-4,4'-biphenyldiyl)bis(oxy)]dibutanoic acid

  • Molecular FormulaC20H24N2O6
  • Average mass388.414 Da
  • Monoisotopic mass388.163422 Da
  • ChemSpider ID47396

More details:

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

4,4'-[(3,3'-Diamino-4,4'-biphenyldiyl)bis(oxy)]dibutanoic acid [ACD/IUPAC Name]
4,4'-[(3,3'-Diamino-4,4'-biphenyldiyl)bis(oxy)]dibutansäure [German] [ACD/IUPAC Name]
Acide 4,4'-[(3,3'-diamino-4,4'-biphényldiyl)bis(oxy)]dibutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4,4'-[(3,3'-diamino[1,1'-biphenyl]-4,4'-diyl)bis(oxy)]bis- [ACD/Index Name]
4-[2-amino-4-[3-amino-4-(4-hydroxy-4-oxobutoxy)phenyl]phenoxy]butanoicacid
73758-56-2 [RN]
Butyric acid, 4,4'-(3,3'-diamino-p,p'-biphenylenedioxy)di-
Dicarboxydine
γ,γ'-,3,3'-Benzidine dioxydibutyric acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 744.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 403.9±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 295.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-011 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):  185.8
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4408 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-023  atm-m3/mole
   Group Method:   1.62E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.849E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -20.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5043
   Biowin2 (Non-Linear Model)     :   0.3686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3398
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5934
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 22.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  1.8E+010 
   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 = 224.8206 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  8210
      Log Koc:  3.914 

 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: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.123E+018  hours   (2.968E+017 days)
    Half-Life from Model Lake :  7.77E+019  hours   (3.238E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.02e-010       1.14         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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