Found 1 result

Search term: XDSPSYJWGHPIAZ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-amino-3-(hydroxymethyl)-5-(4-octylphenyl)pentanephosphonic acid | C20H36NO4P

3-amino-3-(hydroxymethyl)-5-(4-octylphenyl)pentanephosphonic acid

  • Molecular FormulaC20H36NO4P
  • Average mass385.478 Da
  • Monoisotopic mass385.238190 Da
  • ChemSpider ID8446901

More details:

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

[3-Amino-3-(hydroxymethyl)-5-(4-octylphenyl)pentyl]phosphonic acid [ACD/IUPAC Name]
[3-Amino-3-(hydroxymethyl)-5-(4-octylphenyl)pentyl]phosphonsäure [German] [ACD/IUPAC Name]
3-amino-3-(hydroxymethyl)-5-(4-octylphenyl)pentanephosphonic acid
402615-93-4 [RN]
Acide [3-amino-3-(hydroxyméthyl)-5-(4-octylphényl)pentyl]phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [3-amino-3-(hydroxymethyl)-5-(4-octylphenyl)pentyl]- [ACD/Index Name]
[3-Amino-3-hydroxymethyl-5-(4-octyl-phenyl)-pentyl]-phosphonic acid
CHEMBL114584

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.6±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 114 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 340.5±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) =  4.40

 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):  6.65
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.93 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 :   1.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9104
   Biowin2 (Non-Linear Model)     :   0.7383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0492
 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  ): 21.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.24E+009 
   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 =  45.9976 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 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    :  426.7
      Log Koc:  2.630 

 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 = 1.041 (BCF = 10.99)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.422E+015  hours   (3.926E+014 days)
    Half-Life from Model Lake : 1.028E+017  hours   (4.283E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       8.39e-009       5.58         1000       
   Water     10.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement