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Search term: N[C@@H](CCNC(=N)NO)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | nor-NOHA | C5H12N4O3

nor-NOHA

  • Molecular FormulaC5H12N4O3
  • Average mass176.174 Da
  • Monoisotopic mass176.090942 Da
  • ChemSpider ID393563

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Amino-4-{(E)-[amino(hydroxyamino)methylen]amino}butansäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-4-{(E)-[amino(hydroxyamino)methylene]amino}butanoic acid [ACD/IUPAC Name]
189302-40-7 [RN]
Acide (2S)-2-amino-4-{(E)-[amino(hydroxyamino)méthylène]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-[[(1E)-amino(hydroxyamino)methylene]amino]-, (2S)- [ACD/Index Name]
nor-NOHA
U0F1149OFR
(2S)-2-amino-4-(((hydroxyamino)iminomethyl)amino)butanoic acid
(2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid
(2S)-2-amino-4-[(E)-2-hydroxycarbamimidamido]butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 431.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±6.0 kJ/mol
    Flash Point: 214.5±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 38.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 7
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.15
    ACD/LogD (pH 5.5): -5.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 75.8±7.0 dyne/cm
    Molar Volume: 107.8±7.0 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) =  -4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-009 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: -4.54 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.54  (KowWin est)
  Log Kaw used:  -18.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8902
   Biowin2 (Non-Linear Model)     :   0.9055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1989  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.2787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0863
 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):  8.28E-007 Pa (6.21E-009 mm Hg)
  Log Koa (Koawin est  ): 14.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  62.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7256 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.09
      Log Koc:  1.464 

 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: -4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.806E+017  hours   (1.169E+016 days)
    Half-Life from Model Lake : 3.061E+018  hours   (1.275E+017 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       2.12e-011       2.06         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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