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ChemSpider 2D Image | [(1R,3R)-3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid | C19H34NO4P

[(1R,3R)-3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid

  • Molecular FormulaC19H34NO4P
  • Average mass371.451 Da
  • Monoisotopic mass371.222534 Da
  • ChemSpider ID8560038

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1R,3R)-3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid [ACD/IUPAC Name]
[(1R,3R)-3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonsäure [German] [ACD/IUPAC Name]
Acide [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphényl)pentyl]phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [(1R,3R)-3-amino-1-hydroxy-5-(4-octylphenyl)pentyl]- [ACD/Index Name]
[(1R,3R)-3-Amino-1-hydroxy-5-(4-octyl-phenyl)-pentyl]-phosphonic acid
[(R)-3-Amino-1-(R)-hydroxy-5-(4-octyl-phenyl)-pentyl]-phosphonic acid
CHEMBL115713

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 303.1±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 324.7±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) =  3.88

 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):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  22.85
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.12 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 :   9.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -17.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1010
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0002
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 21.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  4.94E+008 
   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 =  76.4753 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.678 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    :  245
      Log Koc:  2.389 

 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 = 1.635 (BCF = 43.17)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+016  hours   (5.1E+014 days)
    Half-Life from Model Lake : 1.335E+017  hours   (5.563E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       6.63e-009       3.36         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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