ChemSpider 2D Image | 3-({(2S)-3-(4-Biphenylyl)-2-[(phosphonomethyl)amino]propanoyl}amino)propanoic acid | C19H23N2O6P

3-({(2S)-3-(4-Biphenylyl)-2-[(phosphonomethyl)amino]propanoyl}amino)propanoic acid

  • Molecular FormulaC19H23N2O6P
  • Average mass406.370 Da
  • Monoisotopic mass406.129364 Da
  • ChemSpider ID164892
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-({(2S)-3-(4-Biphenylyl)-2-[(phosphonomethyl)amino]propanoyl}amino)propanoic acid [ACD/IUPAC Name]
3-({(2S)-3-(4-Biphenylyl)-2-[(phosphonomethyl)amino]propanoyl}amino)propansäure [German] [ACD/IUPAC Name]
3-({(2S)-3-(biphenyl-4-yl)-2-[(phosphonomethyl)amino]propanoyl}amino)propanoic acid (non-preferred name)
Acide 3-({(2S)-3-(4-biphénylyl)-2-[(phosphonométhyl)amino]propanoyl}amino)propanoïque [French] [ACD/IUPAC Name]
147861-76-5 [RN]
3-[(S)-3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-propionylamino]-propionic acid
B-ALANINE, 3-[1,1'-BIPHENYL]-4-YL-N-(PHOSPHONOMETHYL)-L-ALANYL-
CGS-24592
diphenyl α -aminomethyl phosphonate
N-(2-(PHOSPHONOMETHYLAMINO)-3-(4-BIPHENYLYL)PROPIONYL)-3-AMINOPROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGS 24128 [DBID]
Cgs-24128 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 299.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  576
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7056e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -25.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1735
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0399
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2181
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 26.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.54E+013 
   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 = 111.3585 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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    :  71.09
      Log Koc:  1.852 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.921E+023  hours   (3.301E+022 days)
    Half-Life from Model Lake : 8.641E+024  hours   (3.601E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.59e-016       2.31         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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