ChemSpider 2D Image | N-(5-Chloro-2-nitrophenyl)-4-methyl-1-piperazinamine | C11H15ClN4O2

N-(5-Chloro-2-nitrophenyl)-4-methyl-1-piperazinamine

  • Molecular FormulaC11H15ClN4O2
  • Average mass270.715 Da
  • Monoisotopic mass270.088348 Da
  • ChemSpider ID2361517

More details:

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

(5-Chloro-2-nitro-phenyl)-(4-methyl-piperazin-1-yl)-amine
1-Piperazinamine, N-(5-chloro-2-nitrophenyl)-4-methyl- [ACD/Index Name]
N-(5-Chlor-2-nitrophenyl)-4-methyl-1-piperazinamin [German] [ACD/IUPAC Name]
N-(5-Chloro-2-nitrophenyl)-4-methyl-1-piperazinamine [ACD/IUPAC Name]
N-(5-Chloro-2-nitrophényl)-4-méthyl-1-pipérazinamine [French] [ACD/IUPAC Name]
N-(5-CHLORO-2-NITROPHENYL)-4-METHYLPIPERAZIN-1-AMINE

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

BAS 00434763 [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: 372.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 179.0±30.7 °C
Index of Refraction: 1.639
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.49
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 22.75
ACD/KOC (pH 7.4): 283.98
Polar Surface Area: 64 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 197.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  6597
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4298e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.937E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -10.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0741
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9699  (months      )
   Biowin4 (Primary Survey Model) :   2.8954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7010
 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):  0.00416 Pa (3.12E-005 mm Hg)
  Log Koa (Koawin est  ): 12.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000721 
       Octanol/air (Koa) model:  0.413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0254 
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7513 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.04 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1395
      Log Koc:  3.144 

 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 = 0.604 (BCF = 4.019)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+009  hours   (5.637E+007 days)
    Half-Life from Model Lake : 1.476E+010  hours   (6.15E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       6.18e-006       2.26         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement