ChemSpider 2D Image | 3-(4-(((4-(bis(2-chloroethyl)amino)-2,5-dimethoxyphenyl)methylene)amino)phenyl)-2-oxazolidinone | C22H25Cl2N3O4

3-(4-(((4-(bis(2-chloroethyl)amino)-2,5-dimethoxyphenyl)methylene)amino)phenyl)-2-oxazolidinone

  • Molecular FormulaC22H25Cl2N3O4
  • Average mass466.358 Da
  • Monoisotopic mass465.122223 Da
  • ChemSpider ID167608

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Oxazolidinone, 3-[4-[[(1E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylene]amino]phenyl]- [ACD/Index Name]
3-(4-(((4-(bis(2-chloroethyl)amino)-2,5-dimethoxyphenyl)methylene)amino)phenyl)-2-oxazolidinone
3-{4-[(E)-{4-[Bis(2-chlorethyl)amino]-2,5-dimethoxybenzyliden}amino]phenyl}-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-{4-[(E)-{4-[Bis(2-chloroethyl)amino]-2,5-dimethoxybenzylidene}amino]phenyl}-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-{4-[(E)-{4-[Bis(2-chloroéthyl)amino]-2,5-diméthoxybenzylidène}amino]phényl}-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
3-(p-(2',5'-Dimethoxy-4'-(N,N-bis(β-chloroethyl)amino)benzylideneamino)phenyl)-2-oxazolidinone
3-[4-[[4-[BIS(2-CHLOROETHYL)AMINO]-2,5-DIMETHOXY-PHENYL]METHYLIDENEAMINO]PHENYL]OXAZOLIDIN-2-ONE
31847-13-9 [RN]
36892-43-0 [RN]
Bay a 5850
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.4±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 243.38
ACD/KOC (pH 5.5): 1613.30
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 340.26
ACD/KOC (pH 7.4): 2255.51
Polar Surface Area: 64 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 360.9±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-010 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):  0.02744
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -11.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4408
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1335
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7468
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 17.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7699 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+005
      Log Koc:  5.194 

 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 = 3.476 (BCF = 2990)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+010  hours   (1.203E+009 days)
    Half-Life from Model Lake : 3.149E+011  hours   (1.312E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.000615        1.17         1000       
   Water     2.19            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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