ChemSpider 2D Image | 2-Chloro-5-(4-methyl-1-piperidinyl)-4-nitroaniline | C12H16ClN3O2

2-Chloro-5-(4-methyl-1-piperidinyl)-4-nitroaniline

  • Molecular FormulaC12H16ClN3O2
  • Average mass269.727 Da
  • Monoisotopic mass269.093109 Da
  • ChemSpider ID2195121

More details:

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

2-Chlor-5-(4-methyl-1-piperidinyl)-4-nitroanilin [German] [ACD/IUPAC Name]
2-Chloro-5-(4-methyl-1-piperidinyl)-4-nitroaniline [ACD/IUPAC Name]
2-Chloro-5-(4-méthyl-1-pipéridinyl)-4-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-chloro-5-(4-methyl-1-piperidinyl)-4-nitro- [ACD/Index Name]
[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]amine
2-chloro-5-(4-methylpiperidin-1-yl)-4-nitroaniline
2-Chloro-5-(4-methyl-piperidin-1-yl)-4-nitro-phenylamine

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

MLS000575865 [DBID]
SMR000196900 [DBID]
ZINC04844877 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.6±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.20
ACD/KOC (pH 5.5): 2412.96
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.33
ACD/KOC (pH 7.4): 2413.85
Polar Surface Area: 75 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 207.8±3.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  6.106
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.988E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -6.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3073
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8372  (months      )
   Biowin4 (Primary Survey Model) :   2.7885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4061
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8440
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.0266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.2965 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3010
      Log Koc:  3.479 

 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 = 2.435 (BCF = 272.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.629E+005  hours   (1.512E+004 days)
    Half-Life from Model Lake : 3.959E+006  hours   (1.649E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00931         1.13         1000       
   Water     9.83            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.41e+003 hr

Click to predict properties on the Chemicalize site


Advertisement