ChemSpider 2D Image | 2-Chloro-4-nitro-5-(1-piperidinyl)aniline | C11H14ClN3O2

2-Chloro-4-nitro-5-(1-piperidinyl)aniline

  • Molecular FormulaC11H14ClN3O2
  • Average mass255.701 Da
  • Monoisotopic mass255.077454 Da
  • ChemSpider ID2355101

More details:

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

2-Chlor-4-nitro-5-(1-piperidinyl)anilin [German] [ACD/IUPAC Name]
2-Chloro-4-nitro-5-(1-piperidinyl)aniline [ACD/IUPAC Name]
2-Chloro-4-nitro-5-(1-pipéridinyl)aniline [French] [ACD/IUPAC Name]
2-chloro-4-nitro-5-(piperidin-1-yl)aniline
2-Chloro-4-nitro-5-piperidin-1-yl-phenylamine
Benzenamine, 2-chloro-4-nitro-5-(1-piperidinyl)- [ACD/Index Name]
(2-chloro-4-nitro-5-piperidin-1-ylphenyl)amine
202808-44-4 [RN]
2-chloro-4-nitro-5-piperidin-1-ylaniline

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

BAS 00327443 [DBID]
MLS000561292 [DBID]
SMR000174455 [DBID]
ZINC03897721 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 466.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.0±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 220.07
    ACD/KOC (pH 5.5): 1653.49
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 220.09
    ACD/KOC (pH 7.4): 1653.64
    Polar Surface Area: 75 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 187.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-007  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  16.65
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3007
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8682  (months      )
   Biowin4 (Primary Survey Model) :   2.8087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3575
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9239
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.6072 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1858
      Log Koc:  3.269 

 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 = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.681E+005  hours   (1.951E+004 days)
    Half-Life from Model Lake : 5.107E+006  hours   (2.128E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00767         1.14         1000       
   Water     10.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.28            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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