ChemSpider 2D Image | sparfosic acid | C6H10NO8P

sparfosic acid

  • Molecular FormulaC6H10NO8P
  • Average mass255.119 Da
  • Monoisotopic mass255.014404 Da
  • ChemSpider ID36554

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

51321-79-0 [RN]
78QVZ7RG8L
Acide N-(2-phosphonoacétyl)-L-aspartique [French] [ACD/IUPAC Name]
ácido esparfósico [Spanish] [INN]
acidum sparfosicum [Latin] [INN]
L-Aspartic acid, N-(2-phosphonoacetyl)- [ACD/Index Name]
N-(Phosphonoacetyl)-L-asparaginsäure [German] [ACD/IUPAC Name]
N-(Phosphonoacetyl)-L-aspartic acid [ACD/IUPAC Name]
N-phosphonacetyl-L-aspartic acid
sparfosic acid [INN]
More...

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

5059 [DBID]
AIDS027574 [DBID]
AIDS-027574 [DBID]
CI-882 [DBID]
LI7 [DBID]
NCIMech_000444 [DBID]
NSC 224131 [DBID]
NSC224131 [DBID]
NSC-224131 [DBID]
USNUS-08 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -8.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 100.4±3.0 dyne/cm
Molar Volume: 142.3±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) =  -2.67

 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):  1e+006
       log Kow used: -2.67 (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 :   5.95E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -24.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9816
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3104  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4562  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4903
   Biowin6 (MITI Non-Linear Model):   0.2839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 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  ): 21.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.16E+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 =  15.7197 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.165 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    :  511.2
      Log Koc:  2.709 

 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: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+023  hours   (6.549E+021 days)
    Half-Life from Model Lake : 1.715E+024  hours   (7.144E+022 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       7.05e-016       16.3         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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