ChemSpider 2D Image | [4-(Dimethylamino)-2-methoxy-5-nitrophenyl](3,5-dimethyl-1-piperazinyl)methanone | C16H24N4O4

[4-(Dimethylamino)-2-methoxy-5-nitrophenyl](3,5-dimethyl-1-piperazinyl)methanone

  • Molecular FormulaC16H24N4O4
  • Average mass336.386 Da
  • Monoisotopic mass336.179749 Da
  • ChemSpider ID2107510

More details:

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

[4-(Dimethylamino)-2-methoxy-5-nitrophenyl](3,5-dimethyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[4-(Dimethylamino)-2-methoxy-5-nitrophenyl](3,5-dimethyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[4-(Diméthylamino)-2-méthoxy-5-nitrophényl](3,5-diméthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(dimethylamino)-2-methoxy-5-nitrophenyl](3,5-dimethyl-1-piperazinyl)- [ACD/Index Name]
4-(dimethylamino)-2-methoxy-5-nitrophenyl 3,5-dimethylpiperazinyl ketone
4-[(3,5-dimethyl-1-piperazinyl)carbonyl]-5-methoxy-N,N-dimethyl-2-nitroaniline
5139-45-7 [RN]
ST50983735

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

A1090/0051168 [DBID]
BIM-0009088.P001 [DBID]
CBMicro_008978 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 48.05
Polar Surface Area: 91 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 284.4±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  327.4
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2676.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -14.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.3893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9435  (months      )
   Biowin4 (Primary Survey Model) :   3.2919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1231
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4153
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 15.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.4974 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.954 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.4
      Log Koc:  2.603 

 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 = 0.525 (BCF = 3.351)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.316E+012  hours   (2.215E+011 days)
    Half-Life from Model Lake : 5.799E+013  hours   (2.416E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.38e-008       0.765        1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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