ChemSpider 2D Image | N~2~-Hydroxy-N~2~-methyl-N-{4-[(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phenyl}alaninamide | C15H19N5O5

N2-Hydroxy-N2-methyl-N-{4-[(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phenyl}alaninamide

  • Molecular FormulaC15H19N5O5
  • Average mass349.342 Da
  • Monoisotopic mass349.138611 Da
  • ChemSpider ID2340156

More details:

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

N2-Hydroxy-N2-methyl-N-{4-[(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phenyl}alaninamid [German] [ACD/IUPAC Name]
N2-Hydroxy-N2-methyl-N-{4-[(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phenyl}alaninamide [ACD/IUPAC Name]
N2-Hydroxy-N2-méthyl-N-{4-[(1-méthyl-2-nitro-1H-imidazol-5-yl)méthoxy]phényl}alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-(hydroxymethylamino)-N-[4-[(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phenyl]- [ACD/Index Name]
116370-29-7 [RN]
ACETAMIDE,2-(DIMETHYLOXIDOAMINO)-N-[4-[(1-METHYL-2-NITRO-1H-IMIDAZOL-5-YL)METHOXY]PHENYL]-
Ro 19-9638
Ro-19-9638

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.32
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.32
Polar Surface Area: 125 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 251.8±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-014 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):  1273
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.969E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -18.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6182
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1452  (months      )
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2569
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6569
 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):  1.49E-012 Pa (1.12E-014 mm Hg)
  Log Koa (Koawin est  ): 18.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+006 
       Octanol/air (Koa) model:  6.49E+005 
   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 = 109.5893 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  655
      Log Koc:  2.816 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.287E+016  hours   (2.203E+015 days)
    Half-Life from Model Lake : 5.767E+017  hours   (2.403E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.64e-005       2.34         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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