ChemSpider 2D Image | 2'-(4-Methoxyphenyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C21H22N2O2

2'-(4-Methoxyphenyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2375399

More details:






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

2'-(4-Methoxyphenyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
Spiro[cyclopentane-1,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 1',10'b-dihydro-2'-(4-methoxyphenyl)- [ACD/Index Name]
2'-(4-methoxyphenyl)-1',10'b-dihydrospiro(cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine)
4-methoxy-1-spiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,1'-cyclopentane]-9-ylbenzene

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

AG-690/12403075 [DBID]
BAS 00889989 [DBID]
EU-0076230 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 489.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 182.32
ACD/KOC (pH 5.5): 1297.08
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.15
ACD/KOC (pH 7.4): 1886.34
Polar Surface Area: 34 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 261.0±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.56E-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):  0.01088
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.442E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -6.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.7376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1318  (months      )
   Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5521
 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):  0.000114 Pa (8.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  7.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5670 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.197E+005
      Log Koc:  5.623 

 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 = 4.574 (BCF = 3.748e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+005  hours   (8277 days)
    Half-Life from Model Lake : 2.167E+006  hours   (9.03E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.0147          3.44         1000       
   Water     1.48            1.44e+003    1000       
   Soil      38.1            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 5.29e+003 hr




                    

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