ChemSpider 2D Image | 4-{3-[(4-Biphenylylcarbonyl)amino]phenoxy}phthalic acid | C27H19NO6

4-{3-[(4-Biphenylylcarbonyl)amino]phenoxy}phthalic acid

  • Molecular FormulaC27H19NO6
  • Average mass453.443 Da
  • Monoisotopic mass453.121246 Da
  • ChemSpider ID2362415

More details:






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

1,2-Benzenedicarboxylic acid, 4-[3-[([1,1'-biphenyl]-4-ylcarbonyl)amino]phenoxy]- [ACD/Index Name]
4-{3-[(4-Biphenylylcarbonyl)amino]phenoxy}phthalic acid [ACD/IUPAC Name]
4-{3-[(4-Biphenylylcarbonyl)amino]phenoxy}phthalsäure [German] [ACD/IUPAC Name]
4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
4-{3-[(Biphenyl-4-ylcarbonyl)amino]phenoxy}phthalic acid
Acide 4-{3-[(4-biphénylylcarbonyl)amino]phénoxy}phtalique [French] [ACD/IUPAC Name]
0FW
294890-67-8 [RN]
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
4-{3-[(Biphenyl-4-carbonyl)-amino]-phenoxy}-phthalic acid

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

BAS 00458376 [DBID]
BIM-0000126.P001 [DBID]
CBMicro_000172 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 620.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.0±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 7.37
ACD/KOC (pH 5.5): 22.07
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 113 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 329.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-018  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.02348
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027337 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 :   8.31E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -19.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3555
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5704
   Biowin6 (MITI Non-Linear Model):   0.1759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3313
 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):  2.15E-012 Pa (1.61E-014 mm Hg)
  Log Koa (Koawin est  ): 25.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+006 
       Octanol/air (Koa) model:  2.88E+012 
   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 =  39.3451 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.262 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    :  9.401E+004
      Log Koc:  4.973 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+018  hours   (6.251E+016 days)
    Half-Life from Model Lake : 1.637E+019  hours   (6.82E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       5.77e-007       6.53         1000       
   Water     4.93            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 2.88e+003 hr




                    

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