ChemSpider 2D Image | (2,3-Dichloro-benzylidene)-(4-morpholin-4-yl-phenyl)-amine | C17H16Cl2N2O

(2,3-Dichloro-benzylidene)-(4-morpholin-4-yl-phenyl)-amine

  • Molecular FormulaC17H16Cl2N2O
  • Average mass335.228 Da
  • Monoisotopic mass334.063965 Da
  • ChemSpider ID671969

  • Double-bond stereo - Double-bond stereo

More details:

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

(2,3-Dichloro-benzylidene)-(4-morpholin-4-yl-phenyl)-amine
(E)-1-(2,3-Dichlorophenyl)-N-[4-(4-morpholinyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-(2,3-Dichlorophényl)-N-[4-(4-morpholinyl)phényl]méthanimine [French] [ACD/IUPAC Name]
(E)-1-(2,3-Dichlorphenyl)-N-[4-(4-morpholinyl)phenyl]methanimin [German] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(2,3-dichlorophenyl)methylene]-4-(4-morpholinyl)- [ACD/Index Name]
(2,3-dichlorobenzylidene)[4-(4-morpholinyl)phenyl]amine
(E)-N-(2,3-dichlorobenzylidene)-4-morpholinoaniline
1-(2,3-DICHLOROPHENYL)-N-(4-MORPHOLIN-4-YLPHENYL)METHANIMINE
309944-99-8 [RN]
N-(2,3-dichlorobenzylidene)-N-[4-(4-morpholinyl)phenyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40127429 [DBID]
BAS 00255956 [DBID]
CBDivE_013046 [DBID]
ChemDiv3_000553 [DBID]
ZINC00247593 [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: 514.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.9±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 90.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2209.54
    ACD/KOC (pH 5.5): 8495.34
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2323.09
    ACD/KOC (pH 7.4): 8931.93
    Polar Surface Area: 25 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 261.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  1.678
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3295
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7817  (months      )
   Biowin4 (Primary Survey Model) :   2.7357  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2295
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4155
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.4772 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.104E+004
      Log Koc:  4.043 

 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 = 2.597 (BCF = 394.9)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+005  hours   (7583 days)
    Half-Life from Model Lake : 1.986E+006  hours   (8.274E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0161          1.08         1000       
   Water     10.6            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  6.25            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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