ChemSpider 2D Image | W146 | C16H27N2O4P

W146

  • Molecular FormulaC16H27N2O4P
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5257126
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(3R)-3-Amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid [ACD/IUPAC Name]
{(3R)-3-Amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonsäure [German] [ACD/IUPAC Name]
909725-61-7 [RN]
Acide {(3R)-3-amino-4-[(3-hexylphényl)amino]-4-oxobutyl}phosphonique [French] [ACD/IUPAC Name]
P-[(3R)-3-Amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]phosphonic acid
Phosphonic acid, [(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- [ACD/Index Name]
W146
(3R)-3-AMINO-3-[(3-HEXYLPHENYL)CARBAMOYL]PROPYLPHOSPHONIC ACID
(R)-(3-amino-4-((3-hexylphenyl)amino)-4-oxobutyl)phosphonic acid
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
nchembio804-comp2a [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 100 mM in 1eq. NaOH Tocris Bioscience 3602
      Soluble to 20 mM in 1eq. NaOH Tocris Bioscience 3602
      Soluble to 20 mM in 3eq. NaOH Tocris Bioscience 3602
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3602
      Potent and selective S1P1 receptor antagonist Tocris Bioscience 3602
      Potent sphingosine-1-phosphate receptor S1P1 selective antagonist (Ki = 18 nM); displays no effect at S1P2, S1P3 or S1P5. Enhances capillary leakage and restores lymphocyte egress in vivo. Tocris Bioscience 3602
      Sphingosine-1-phosphate Receptors Tocris Bioscience 3602

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (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):  60.22
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5716.5 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 :   1.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -18.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4652
 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  ): 20.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  9.18E+007 
   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 =  81.1102 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 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    :  60.71
      Log Koc:  1.783 

 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 = 1.156 (BCF = 14.31)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.448E+016  hours   (2.687E+015 days)
    Half-Life from Model Lake : 7.035E+017  hours   (2.931E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       4.77e-010       3.17         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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