ChemSpider 2D Image | (4R)-6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine | C17H17ClN2O

(4R)-6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine

  • Molecular FormulaC17H17ClN2O
  • Average mass300.783 Da
  • Monoisotopic mass300.102936 Da
  • ChemSpider ID20573868

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-6-Chlor-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amin [German] [ACD/IUPAC Name]
(4R)-6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine [ACD/IUPAC Name]
(4R)-6-Chloro-N-éthyl-4-méthyl-4-phényl-4H-3,1-benzoxazin-2-amine [French] [ACD/IUPAC Name]
4H-3,1-Benzoxazin-2-amine, 6-chloro-N-ethyl-4-methyl-4-phenyl-, (4R)- [ACD/Index Name]
950522-63-1 [RN]
(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-3,1-benzoxazin-2-amine
[(4S)-6-chloro-4-methyl-4-phenyl-3,1-benzoxazin-2-yl]-ethyl-amine
21715-46-8 [RN]
Etifoxine
UNII-X24X82MX4X

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

5KC5K5SST8 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 421.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1374.08
ACD/KOC (pH 5.5): 5767.25
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1702.32
ACD/KOC (pH 7.4): 7144.96
Polar Surface Area: 34 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 249.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  1.688
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -7.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4371
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1712  (months      )
   Biowin4 (Primary Survey Model) :   3.1646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0041
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1255
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.1380 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.908E+004
      Log Koc:  4.281 

 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 = 2.778 (BCF = 599.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+006  hours   (4.43E+004 days)
    Half-Life from Model Lake :  1.16E+007  hours   (4.833E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00412         1.65         1000       
   Water     8.04            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.31            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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