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Search term: NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 4-Carbamoyl-1-[({2-[(hydroxyimino)methyl]-4-[(oxoammonio)methylene]-1(4H)-pyridinyl}methoxy)methyl]pyridinium | C15H17N5O4

4-Carbamoyl-1-[({2-[(hydroxyimino)methyl]-4-[(oxoammonio)methylene]-1(4H)-pyridinyl}methoxy)methyl]pyridinium

  • Molecular FormulaC15H17N5O4
  • Average mass331.326 Da
  • Monoisotopic mass331.126953 Da
  • ChemSpider ID5252976

  • Charge - Charge

More details:

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

4-Carbamoyl-1-[({2-[(hydroxyimino)methyl]-4-[(oxoammonio)methylen]-1(4H)-pyridinyl}methoxy)methyl]pyridinium [German] [ACD/IUPAC Name]
4-Carbamoyl-1-[({2-[(hydroxyimino)methyl]-4-[(oxoammonio)methylene]-1(4H)-pyridinyl}methoxy)methyl]pyridinium [ACD/IUPAC Name]
4-Carbamoyl-1-[({2-[(hydroxyimino)méthyl]-4-[(oxoammonio)méthylène]-1(4H)-pyridinyl}méthoxy)méthyl]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-(aminocarbonyl)-1-[[[2-[(hydroxyimino)methyl]-4-[(oxoammonio)methylene]-1(4H)-pyridinyl]methoxy]methyl]- [ACD/Index Name]
145613-72-5 [RN]
HLOE-7 CATION
UNII:117SRE255I
UNII-117SRE255I

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: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -4.19
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.38E-011 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):  2963
       log Kow used: 0.51 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -18.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2478
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1515  (months      )
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1215
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8536
 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):  3.17E-009 Pa (2.38E-011 mm Hg)
  Log Koa (Koawin est  ): 18.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  945 
       Octanol/air (Koa) model:  2.33E+006 
   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 = 225.3505 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 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    :  7057
      Log Koc:  3.849 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+017  hours   (5.329E+015 days)
    Half-Life from Model Lake : 1.395E+018  hours   (5.814E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.24e-009       0.93         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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