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Search term: MF = 'C_{8}H_{14}NO_{8}P'
ChemSpider 2D Image | N-{[Ethoxy(hydroxy)phosphoryl]acetyl}aspartic acid | C8H14NO8P

N-{[Ethoxy(hydroxy)phosphoryl]acetyl}aspartic acid

  • Molecular FormulaC8H14NO8P
  • Average mass283.172 Da
  • Monoisotopic mass283.045715 Da
  • ChemSpider ID381118

More details:

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

Acide N-{2-[éthoxy(hydroxy)phosphoryl]acétyl}aspartique [French] [ACD/IUPAC Name]
Aspartic acid, N-[2-(ethoxyhydroxyphosphinyl)acetyl]- [ACD/Index Name]
N-{[Ethoxy(hydroxy)phosphoryl]acetyl}asparaginsäure [German] [ACD/IUPAC Name]
N-{[Ethoxy(hydroxy)phosphoryl]acetyl}aspartic acid [ACD/IUPAC Name]
76338-93-7 [RN]

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

NSC285144 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.520
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -7.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 184.2±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) =  -2.12

 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):  1.78E-010  (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):  9.933e+005
       log Kow used: -2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.677E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -21.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9683
   Biowin2 (Non-Linear Model)     :   0.9510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2484  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4158  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4566
   Biowin6 (MITI Non-Linear Model):   0.2165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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  ): 19.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.8E+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 =  34.8940 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.678 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    :  1873
      Log Koc:  3.273 

 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: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.894E+020  hours   (1.623E+019 days)
    Half-Life from Model Lake : 4.248E+021  hours   (1.77E+020 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       6.83e-014       7.36         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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