ChemSpider 2D Image | MFCD02676236 | C21H23BrN2O3

MFCD02676236

  • Molecular FormulaC21H23BrN2O3
  • Average mass431.323 Da
  • Monoisotopic mass430.089203 Da
  • ChemSpider ID4224782

More details:

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

5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-2-(3,4-dimethoxyphenyl)-1,10b-dihydro-5-(1-methylethyl)- [ACD/Index Name]
9-Brom-2-(3,4-dimethoxyphenyl)-5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Bromo-2-(3,4-dimethoxyphenyl)-5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Bromo-2-(3,4-diméthoxyphényl)-5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
MFCD02676236
12-bromo-4-(3,4-dimethoxyphenyl)-7-(propan-2-yl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(13),4,9,11-tetraene
8-Bromo-2-(3,4-dimethoxy-phenyl)-4-isopropyl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
9-BR-2-(3,4-DI-MEO-PH)-5-ISOPROPYL-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINE
9-bromo-2-(3,4-dimethoxyphenyl)-5-(propan-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 508.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 261.0±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 616.88
ACD/KOC (pH 5.5): 3416.36
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 643.41
ACD/KOC (pH 7.4): 3563.28
Polar Surface Area: 43 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 300.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 9.69E-008 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):  0.08744
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1500  (months      )
   Biowin4 (Primary Survey Model) :   3.4053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0436
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  1.29E-005 Pa (9.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.8459 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.999 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.800900 E-17 cm3/molecule-sec
      Half-Life =     0.198 Days (at 7E11 mol/cm3)
      Half-Life =      4.741 Hrs
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.356E+004
      Log Koc:  4.526 

 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 = 3.221 (BCF = 1664)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.502E+005  hours   (2.293E+004 days)
    Half-Life from Model Lake : 6.002E+006  hours   (2.501E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0118          0.66         1000       
   Water     7.98            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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