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ChemSpider 2D Image | 2'-(4-Bromophenyl)-7'-methoxy-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C23H25BrN2O3

2'-(4-Bromophenyl)-7'-methoxy-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID2728581

More details:

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

2'-(4-Bromophenyl)-7'-methoxy-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
Spiro[4H-pyran-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 2'-(4-bromophenyl)-1',2,3,5,6,10'b-hexahydro-7'-methoxy-2,2-dimethyl- [ACD/Index Name]
(5S,10bR)-2-(4-bromophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
2-(4-bromophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
671758-03-5 [RN]
AC1MR68O
AGN-PC-052AZK
MCULE-4747074478
MolPort-000-707-062
STOCK1N-30913

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 542.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.8±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 943.07
    ACD/KOC (pH 5.5): 4648.15
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 969.84
    ACD/KOC (pH 7.4): 4780.07
    Polar Surface Area: 43 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 315.7±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.0007025
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -9.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0319
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0873
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 17.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  3.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3826 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+005
      Log Koc:  5.219 

 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 = 4.326 (BCF = 2.116e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+008  hours   (1.242E+007 days)
    Half-Life from Model Lake : 3.252E+009  hours   (1.355E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00018         2.78         1000       
   Water     0.621           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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