ChemSpider 2D Image | MFCD02076767 | C18H19ClN4O3

MFCD02076767

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID4504825

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-Chloro-5-nitro-benzylidene)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-amine
(E)-1-(2-Chlor-5-nitrophenyl)-N-[4-(2-methoxyphenyl)-1-piperazinyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(2-Chloro-5-nitrophenyl)-N-[4-(2-methoxyphenyl)-1-piperazinyl]methanimine [ACD/IUPAC Name]
(E)-1-(2-Chloro-5-nitrophényl)-N-[4-(2-méthoxyphényl)-1-pipérazinyl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-(2-chloro-5-nitrophenyl)methylene]-4-(2-methoxyphenyl)- [ACD/Index Name]
303102-20-7 [RN]
MFCD02076767
(1E)-1-(2-CHLORO-5-NITROPHENYL)-N-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHANIMINE
(E)-1-(2-chloro-5-nitrophenyl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

BAS 01809414 [DBID]
BIM-0005851.P001 [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: 567.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.0±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 20.13
    ACD/KOC (pH 5.5): 112.24
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 441.91
    ACD/KOC (pH 7.4): 2464.45
    Polar Surface Area: 74 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 283.3±7.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.21E-008 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):  0.8736
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0083
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6817  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3469
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8716
 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):  1.23E-005 Pa (9.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4830 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.803E+004
      Log Koc:  4.764 

 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 = 2.284 (BCF = 192.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.68E+009  hours   (1.117E+008 days)
    Half-Life from Model Lake : 2.923E+010  hours   (1.218E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1e-005          1.49         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr

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