ChemSpider 2D Image | MFCD01654267 | C20H19BrN2O2

MFCD01654267

  • Molecular FormulaC20H19BrN2O2
  • Average mass399.281 Da
  • Monoisotopic mass398.062988 Da
  • ChemSpider ID2130923

More details:

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

1-[3-(4-Bromophenyl)-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]ethanone [ACD/IUPAC Name]
1-[3-(4-Bromophényl)-8-méthoxy-3,3a,4,5-tétrahydro-2H-benzo[g]indazol-2-yl]éthanone [French] [ACD/IUPAC Name]
1-[3-(4-Bromphenyl)-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[3-(4-bromophenyl)-3,3a,4,5-tetrahydro-8-methoxy-2H-benz[g]indazol-2-yl]- [ACD/Index Name]
MFCD01654267
2-AC-3-(4-BROMOPHENYL)-3,3A,4,5-TETRAHYDRO-2H-BENZO(G)INDAZOL-8-YL METHYL ETHER
2-acetyl-3-(4-bromophenyl)-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
5608-41-3 [RN]
AC1MEH4B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 527.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.9±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 684.01
ACD/KOC (pH 5.5): 3723.38
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 684.02
ACD/KOC (pH 7.4): 3723.42
Polar Surface Area: 42 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 270.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  0.1009
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6337
   Biowin2 (Non-Linear Model)     :   0.1804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.1267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0887
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0177
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2615 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.937E+005
      Log Koc:  5.468 

 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 = 3.345 (BCF = 2214)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.071E+008  hours   (1.279E+007 days)
    Half-Life from Model Lake :  3.35E+009  hours   (1.396E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000266        2.98         1000       
   Water     5.13            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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