ChemSpider 2D Image | MFCD00558694 | C23H23FN2O2

MFCD00558694

  • Molecular FormulaC23H23FN2O2
  • Average mass378.439 Da
  • Monoisotopic mass378.174347 Da
  • ChemSpider ID4655035

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-[3-(3-Fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]-3-penten-2-one [ACD/IUPAC Name]
(3E)-4-[3-(3-Fluorophényl)-7-méthoxy-3,3a,4,5-tétrahydro-2H-benzo[g]indazol-2-yl]-3-pentén-2-one [French] [ACD/IUPAC Name]
(3E)-4-[3-(3-Fluorphenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]-3-penten-2-on [German] [ACD/IUPAC Name]
3-Penten-2-one, 4-[3-(3-fluorophenyl)-3,3a,4,5-tetrahydro-7-methoxy-2H-benz[g]indazol-2-yl]-, (3E)- [ACD/Index Name]
MFCD00558694
4-(3-(3-F-PH)-7-MEO-3,3A,4,5-TETRAHYDRO-2H-BENZO(G)INDAZOL-2-YL)-3-PENTEN-2-ONE

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

BAS 02282197 [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: 531.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1619.77
ACD/KOC (pH 5.5): 6888.34
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1630.31
ACD/KOC (pH 7.4): 6933.15
Polar Surface Area: 42 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 308.2±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-007 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):  0.1723
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0492
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8005  (months      )
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0517
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5273
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9664 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.449E+005
      Log Koc:  5.648 

 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 = 3.252 (BCF = 1785)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+008  hours   (5.393E+006 days)
    Half-Life from Model Lake : 1.412E+009  hours   (5.883E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000259        1.55         1000       
   Water     5.65            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

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