ChemSpider 2D Image | 3-(4-Biphenylyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid | C20H23NO4

3-(4-Biphenylyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID2036756

More details:






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

[1,1'-Biphenyl]-4-propanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
193633-60-2 [RN]
3-(4-Biphenylyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
3-(4-Biphenylyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
Acide 3-(4-biphénylyl)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
(R,S)-BOC-3-AMINO-3-(BIPHENYL)-PROPIONIC ACID
(R,S)-Boc-3-amino-3-(biphenyl-4-yl)-propionic acid
(R,S)-BOC-3-AMINO-3-(BIPHENYL-4-YL)PROPIONIC ACID
(r,s)-boc-3-amino-3-(biphenyl-4-yl)-propionicacid
(r???s)-boc-3-amino-3-(biphenyl)-propionic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 526.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 41.88
ACD/KOC (pH 5.5): 209.40
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.57
Polar Surface Area: 76 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 294.3±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  2.683
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6814
   Biowin2 (Non-Linear Model)     :   0.4723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1317
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 16.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9435 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9269
      Log Koc:  3.967 

 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: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.724E+010  hours   (3.635E+009 days)
    Half-Life from Model Lake : 9.517E+011  hours   (3.966E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       1.09e-006       8.57         1000       
   Water     10.1            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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