ChemSpider 2D Image | 1-Methyl-4-{[(3-nitrophenyl)carbamoyl]amino}piperidinium | C13H19N4O3

1-Methyl-4-{[(3-nitrophenyl)carbamoyl]amino}piperidinium

  • Molecular FormulaC13H19N4O3
  • Average mass279.314 Da
  • Monoisotopic mass279.145172 Da
  • ChemSpider ID1651567

  • Charge - Charge

More details:

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

1-Methyl-4-{[(3-nitrophenyl)carbamoyl]amino}piperidinium [ACD/IUPAC Name]
1-Methyl-4-{[(3-nitrophenyl)carbamoyl]amino}piperidinium [German] [ACD/IUPAC Name]
1-Méthyl-4-{[(3-nitrophényl)carbamoyl]amino}pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-methyl-4-[[[(3-nitrophenyl)amino]carbonyl]amino]- [ACD/Index Name]

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

ZINC02857206 [DBID]

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

Density:
Boiling Point: 400.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.9±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 27.36
Polar Surface Area: 91 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-008  (Modified Grain method)
    Subcooled liquid VP: 9.54E-007 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):  284.5
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -13.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1047
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1597  (months      )
   Biowin4 (Primary Survey Model) :   3.0498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2636
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3547
 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):  0.000127 Pa (9.54E-007 mm Hg)
  Log Koa (Koawin est  ): 15.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2199 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740
      Log Koc:  2.869 

 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 = 0.887 (BCF = 7.713)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+012  hours   (4.562E+010 days)
    Half-Life from Model Lake : 1.195E+013  hours   (4.977E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.34e-008       2.37         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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