ChemSpider 2D Image | (5S,10bS)-2-(4-Methylphenyl)-5-[4-(pentyloxy)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C28H30N2O2

(5S,10bS)-2-(4-Methylphenyl)-5-[4-(pentyloxy)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID5716776

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S,10bS)-2-(4-Methylphenyl)-5-[4-(pentyloxy)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
(5S,10bS)-2-(4-Methylphenyl)-5-[4-(pentyloxy)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
(5S,10bS)-2-(4-Méthylphényl)-5-[4-(pentyloxy)phényl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 1,10b-dihydro-2-(4-methylphenyl)-5-[4-(pentyloxy)phenyl]-, (5S,10bS)- [ACD/Index Name]

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

ZINC04862969 [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: 570.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 33675.40
ACD/KOC (pH 5.5): 59331.31
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36173.75
ACD/KOC (pH 7.4): 63733.05
Polar Surface Area: 34 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 367.1±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.0001046
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4858e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6720
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.9184 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 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    :  2.817E+007
      Log Koc:  7.450 

 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 = 2.687 (BCF = 486.6)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+006  hours   (4.622E+004 days)
    Half-Life from Model Lake :  1.21E+007  hours   (5.043E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0183          1.3          1000       
   Water     1.89            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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