ChemSpider 2D Image | PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER | C20H42NO6P

PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER

  • Molecular FormulaC20H42NO6P
  • Average mass423.524 Da
  • Monoisotopic mass423.274963 Da
  • ChemSpider ID116223
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(Dodecanoylamino)hexyl 2-hydroxyethyl hydrogen (R)-phosphate [ACD/IUPAC Name]
(2R)-2-(Dodecanoylamino)hexyl-2-hydroxyethylhydrogen(R)-phosphat [German] [ACD/IUPAC Name]
Hydrogéno(R)-phosphate de (2R)-2-(dodecanoylamino)hexyle et de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
Phosphoric acid, 2-hydroxyethyl (2R)-2-[(1-oxododecyl)amino]hexyl ester, (R)- [ACD/Index Name]
[(2R)-2-dodecanamidohexyl]oxy(2-hydroxyethoxy)phosphinic acid
{[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid
136134-09-3 [RN]
2-Tdah-PG
2-Tetradecanoylaminohexanol-1-phospho-ethylene glycol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.475
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.99
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 115 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 396.9±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) =  4.13

 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):  0.6457
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.413 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -16.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1317
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9657  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4807
   Biowin6 (MITI Non-Linear Model):   0.2689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1436
 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  ): 20.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  9.16E+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 =  89.6277 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 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    :  1.19E+006
      Log Koc:  6.075 

 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 = 0.702 (BCF = 5.039)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+015  hours   (5.686E+013 days)
    Half-Life from Model Lake : 1.489E+016  hours   (6.203E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       5.05e-008       2.86         1000       
   Water     15.5            360          1000       
   Soil      81.9            720          1000       
   Sediment  2.62            3.24e+003    0          
     Persistence Time: 802 hr




                    

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