4-Biphenylyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetic acid

Molecular FormulaC₁₉H₂₁NO₄
Average mass327.374 Da
Monoisotopic mass327.147064 Da
ChemSpider ID11672315

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Names and Synonyms

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

[1,1'-Biphenyl]-4-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]

4-Biphenylyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetic acid [ACD/IUPAC Name]

4-Biphenylyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)essigsäure [German] [ACD/IUPAC Name]

Acide 4-biphénylyl({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)acétique [French] [ACD/IUPAC Name]

([1,1'-Biphenyl]-4-yl)[(tert-butoxycarbonyl)amino]acetic acid

[1,1'-BIPHENYL]-4-YL[(TERT-BUTOXYCARBONYL)AMINO]ACETIC ACID

[369403-44-1] [RN]

2-([1,1'-Biphenyl]-4-yl)-2-((tert-butoxycarbonyl)amino)acetic acid

2-([1,1-Biphenyl]-4-yl)-2-((tert-butoxycarbonyl)amino)acetic acid

2-(4-Biphenylyl)-2-(Boc-amino)acetic Acid

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

Density:	1.2±0.1 g/cm³
Boiling Point:	512.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	82.5±3.0 kJ/mol
Flash Point:	263.7±30.1 °C
Index of Refraction:	1.565
Molar Refractivity:	90.5±0.3 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.50
ACD/LogD (pH 5.5):	1.45
ACD/BCF (pH 5.5):	1.96
ACD/KOC (pH 5.5):	11.60
ACD/LogD (pH 7.4):	0.22
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	76 Å²
Polarizability:	35.9±0.5 10^-24cm³
Surface Tension:	46.2±3.0 dyne/cm
Molar Volume:	277.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 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):  8.549
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.5221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0089
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1577
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 15.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  300 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0979 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5130
      Log Koc:  3.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.665E+009  hours   (2.36E+008 days)
    Half-Life from Model Lake :  6.18E+010  hours   (2.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       9.28e-006       11.6         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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4-Biphenylyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetic acid

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