ChemSpider 2D Image | (3R,5R)-5-[(4-Chlorophenoxy)methyl]-3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine | C21H21Cl2N3O2

(3R,5R)-5-[(4-Chlorophenoxy)methyl]-3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine

  • Molecular FormulaC21H21Cl2N3O2
  • Average mass418.316 Da
  • Monoisotopic mass417.101074 Da
  • ChemSpider ID2338738
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,5R)-5-[(4-Chlorophenoxy)methyl]-3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine [ACD/IUPAC Name]
(3R,5R)-5-[(4-Chlorophénoxy)méthyl]-3-(4-chlorophényl)-3-(1H-imidazol-1-ylméthyl)-2-méthyl-1,2-oxazolidine [French] [ACD/IUPAC Name]
(3R,5R)-5-[(4-Chlorphenoxy)methyl]-3-(4-chlorphenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidin [German] [ACD/IUPAC Name]
Isoxazolidine, 5-[(4-chlorophenoxy)methyl]-3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-, (3R,5R)- [ACD/Index Name]
114372-38-2 [RN]
5-((4-Chlorophenoxy)methyl)-3-(4-chlorophenyl)-3-((1H-imidazol-1-yl)methyl)-2-methylisoxazolidine
Cis-3-((1H-imidazol-1-yl)methyl)-5-((4-chlorophenoxy)methyl)-3-(4-chlorophenyl)-2-methylisoxazolidine
Isoxazolidine, 5-((4-chlorophenoxy)methyl)-3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-, cis-
PR 967-248

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

PR 967248 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 571.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.4±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 37.60
ACD/KOC (pH 5.5): 221.36
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 444.65
ACD/KOC (pH 7.4): 2617.51
Polar Surface Area: 40 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 318.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  0.1236
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1315
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5913  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0354
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2826
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5880 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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    :  9.35E+005
      Log Koc:  5.971 

 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 = 3.159 (BCF = 1442)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.206E+008  hours   (2.169E+007 days)
    Half-Life from Model Lake :  5.68E+009  hours   (2.367E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.00108         2.13         1000       
   Water     2.98            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  14.8            3.89e+004    0          
     Persistence Time: 9.11e+003 hr




                    

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