ChemSpider 2D Image | BX-528 | C23H33N2O6PS

BX-528

  • Molecular FormulaC23H33N2O6PS
  • Average mass496.557 Da
  • Monoisotopic mass496.179688 Da
  • ChemSpider ID9880679

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[3-(Aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid [ACD/IUPAC Name]
(2S)-2-[3-(Aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propansäure [German] [ACD/IUPAC Name]
60045PL22T
607837-17-2 [RN]
Acide (2S)-2-[3-(aminométhyl)phényl]-3-{hydroxy[(1R)-2-méthyl-1-{[(3-phénylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(aminomethyl)-α-[[hydroxy[(1R)-2-methyl-1-[[(3-phenylpropyl)sulfonyl]amino]propyl]phosphinyl]methyl]-, (αS)- [ACD/Index Name]
BX-528
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propylphosphoryl]propanoic acid
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

528 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 760.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 413.8±35.7 °C
Index of Refraction: 1.586
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.39
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 382.6±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) =  -1.16

 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):  5.75E-013  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  3.07
       log Kow used: -1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -20.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9751
   Biowin2 (Non-Linear Model)     :   0.6601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5501
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0596 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1148
      Log Koc:  3.060 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.517E+019  hours   (1.465E+018 days)
    Half-Life from Model Lake : 3.836E+020  hours   (1.598E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.42e-012       2.98         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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