ChemSpider 2D Image | Hadacidin | C3H5NO4

Hadacidin

  • Molecular FormulaC3H5NO4
  • Average mass119.076 Da
  • Monoisotopic mass119.021858 Da
  • ChemSpider ID12194

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

689-13-4 [RN]
BFO5P1010A
Glycine, N-formyl-N-hydroxy- [ACD/Index Name]
Hadacidin [Wiki]
N-Formyl-N-hydroxyaminoacetic Acid
N-Formyl-N-hydroxyglycin [German] [ACD/IUPAC Name]
N-Formyl-N-hydroxyglycine [ACD/IUPAC Name]
N-Formyl-N-hydroxyglycine [French] [ACD/IUPAC Name]
N-Hydroxyformamidoacetic Acid
[formyl(hydroxy)amino]acetic acid
More...

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

BRN 1927168 [DBID]
NCI60_004270 [DBID]
NSC 521778 [DBID]
NSC 72962 [DBID]
NSC521778 [DBID]
NSC72962 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid that is <element>N</element>-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of <ital>Penici llium frequentans</ital>. ChEBI CHEBI:43040

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

Density: 1.6±0.1 g/cm3
Boiling Point: 367.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 175.8±28.4 °C
Index of Refraction: 1.526
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 81.5±3.0 dyne/cm
Molar Volume: 74.8±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) =  -2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-006  (Modified Grain method)
    MP  (exp database):  119.5 deg C
    Subcooled liquid VP: 5.46E-005 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: -2.27 (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 :   9.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.27  (KowWin est)
  Log Kaw used:  -12.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7635
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3006  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5885
   Biowin6 (MITI Non-Linear Model):   0.6575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0488
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00728 Pa (5.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000412 
       Octanol/air (Koa) model:  0.00323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0347 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.395E+010  hours   (2.665E+009 days)
    Half-Life from Model Lake : 6.977E+011  hours   (2.907E+010 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       3.61e-007       11.6         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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