ChemSpider 2D Image | (1Z,4S)-4-Amino-4-carboxy-1-diazonio-1-buten-2-olate | C5H7N3O3

(1Z,4S)-4-Amino-4-carboxy-1-diazonio-1-buten-2-olate

  • Molecular FormulaC5H7N3O3
  • Average mass157.127 Da
  • Monoisotopic mass157.048737 Da
  • ChemSpider ID4589742

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1Z,4S)-4-Amino-4-carboxy-1-diazonio-1-buten-2-olat [German] [ACD/IUPAC Name]
(1Z,4S)-4-Amino-4-carboxy-1-diazonio-1-buten-2-olate [ACD/IUPAC Name]
(1Z,4S)-4-Amino-4-carboxy-1-diazonio-1-butén-2-olate [French] [ACD/IUPAC Name]
1-Butene-1-diazonium, 4-amino-4-carboxy-2-hydroxy-, inner salt, (1Z,4S)- [ACD/Index Name]
17808-06-9 [RN]
2-amino-5-diazolevulinic acid
5-Diazo-4-oxo-L-norvaline [ACD/IUPAC Name]
5-Diazo-4-oxonorvaline [ACD/IUPAC Name]
DONV
L-Donv
More...

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

NSC 117613 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 115 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-016  (Modified Grain method)
    Subcooled liquid VP: 7.38E-013 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):  3.906e+005
       log Kow used: -3.30 (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:
       Aliphatic Amines-acid
       Diazoniums-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.30  (KowWin est)
  Log Kaw used:  -11.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2113
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4232  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2212  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6462
   Biowin6 (MITI Non-Linear Model):   0.5358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8591
 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):  9.84E-011 Pa (7.38E-013 mm Hg)
  Log Koa (Koawin est  ): 8.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+004 
       Octanol/air (Koa) model:  8.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5926 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  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: -3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+010  hours   (8.569E+008 days)
    Half-Life from Model Lake : 2.244E+011  hours   (9.348E+009 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       0.378           2.51         1000       
   Water     41.2            208          1000       
   Soil      58.3            416          1000       
   Sediment  0.0713          1.87e+003    0          
     Persistence Time: 261 hr

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