ChemSpider 2D Image | 4-(Morpholin-4-ylsulfonyl)-N-[(E)-2-naphthylmethylene]aniline | C21H20N2O3S

4-(Morpholin-4-ylsulfonyl)-N-[(E)-2-naphthylmethylene]aniline

  • Molecular FormulaC21H20N2O3S
  • Average mass380.460 Da
  • Monoisotopic mass380.119476 Da
  • ChemSpider ID873049

  • Double-bond stereo - Double-bond stereo

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

(E)-N-[4-(4-Morpholinylsulfonyl)phenyl]-1-(2-naphthyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(4-Morpholinylsulfonyl)phenyl]-1-(2-naphthyl)methanimine [ACD/IUPAC Name]
(E)-N-[4-(4-Morpholinylsulfonyl)phényl]-1-(2-naphtyl)méthanimine [French] [ACD/IUPAC Name]
4-(Morpholin-4-ylsulfonyl)-N-[(E)-2-naphthylmethylene]aniline
Benzenamine, 4-(4-morpholinylsulfonyl)-N-[(1E)-2-naphthalenylmethylene]- [ACD/Index Name]
(1E)-N-[4-(MORPHOLINE-4-SULFONYL)PHENYL]-1-(NAPHTHALEN-2-YL)METHANIMINE
(1E)-N-[4-(MORPHOLINE-4-SULFONYL)PHENYL]-1-NAPHTHALEN-2-YLMETHANIMINE
(E)-4-(morpholinosulfonyl)-N-(naphthalen-2-ylmethylene)aniline
[4-(4-morpholinylsulfonyl)phenyl](2-naphthylmethylene)amine
[4-(morpholin-4-ylsulfonyl)phenyl][(1E)-2-naphthylmethylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14725014 [DBID]
ZINC00670933 [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: 599.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.3±32.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 107.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 814.68
    ACD/KOC (pH 5.5): 4218.78
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 815.33
    ACD/KOC (pH 7.4): 4222.15
    Polar Surface Area: 67 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 298.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-011  (Modified Grain method)
    Subcooled liquid VP: 3.45E-009 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):  10.14
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2191
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2587
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9179
 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):  4.6E-007 Pa (3.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4616 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.549E+005
      Log Koc:  5.190 

 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 = 1.645 (BCF = 44.12)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.586E+007  hours   (1.911E+006 days)
    Half-Life from Model Lake : 5.003E+008  hours   (2.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0385          2            1000       
   Water     15.5            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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