ChemSpider 2D Image | N-(p-nitrophenylphosphobutanoyl)glycine | C12H15N2O8P

N-(p-nitrophenylphosphobutanoyl)glycine

  • Molecular FormulaC12H15N2O8P
  • Average mass346.230 Da
  • Monoisotopic mass346.056610 Da
  • ChemSpider ID395830

More details:






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

Glycine, N-[4-[hydroxy(4-nitrophenoxy)phosphinyl]-1-oxobutyl]- [ACD/Index Name]
N-(p-nitrophenylphosphobutanoyl)glycine
N-{4-[Hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycin [German] [ACD/IUPAC Name]
N-{4-[Hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycine [ACD/IUPAC Name]
N-{4-[Hydroxy(4-nitrophénoxy)phosphoryl]butanoyl}glycine [French] [ACD/IUPAC Name]
PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid
2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]ethanoic acid
2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid
4-nitrophenylphosphobutanoyl-glycine
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  • Miscellaneous
    • Chemical Class:

      A <element>C</element>-nitro compound that is the <element>N</element>-(<ital>p</ital>-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like cataly tic antibody D2.3. ChEBI CHEBI:44930
      A C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like cataly; tic antibody D2.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44930

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.577
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -5.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 230.0±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) =  0.07

 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):  113.3
       log Kow used: 0.07 (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 :   4.96E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.157E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -19.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5605
   Biowin2 (Non-Linear Model)     :   0.2531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8308  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0368
 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  ): 19.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.42E+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 =  15.9746 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.035 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    :  10
      Log Koc:  1.000 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+018  hours   (9.152E+016 days)
    Half-Life from Model Lake : 2.396E+019  hours   (9.984E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.88e-012       16.1         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr




                    

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