ChemSpider 2D Image | 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid | C20H15NO3

5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID4449837

More details:






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

[1,1':4',1''-Terphenyl]-3-carboxylic acid, 5-(aminocarbonyl)- [ACD/Index Name]
5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID
5-Carbamoyl-1,1':4',1''-terphenyl-3-carbonsäure [German] [ACD/IUPAC Name]
5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid [ACD/IUPAC Name]
Acide 5-carbamoyl-1,1':4',1''-terphényl-3-carboxylique [French] [ACD/IUPAC Name]
201
3-AMIDO-5-BIPHENYL-BENZOIC ACID
3-carbamoyl-5-(4-phenylphenyl)benzoic acid
5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC ACID
AMX02

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.1±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 26.36
ACD/KOC (pH 5.5): 112.56
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 6.24
Polar Surface Area: 80 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 251.2±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.95E-010 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):  2.788
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51103 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 :   2.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3702
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3932
 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):  3.93E-008 Pa (2.95E-010 mm Hg)
  Log Koa (Koawin est  ): 18.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.3 
       Octanol/air (Koa) model:  3.23E+005 
   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 =   8.7168 E-12 cm3/molecule-sec
      Half-Life =     1.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.725 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    :  6444
      Log Koc:  3.809 

 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: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.966E+012  hours   (1.652E+011 days)
    Half-Life from Model Lake : 4.326E+013  hours   (1.803E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       9.47e-006       29.4         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

Click to predict properties on the Chemicalize site