ChemSpider 2D Image | MFCD05151448 | C22H24ClN3O

MFCD05151448

  • Molecular FormulaC22H24ClN3O
  • Average mass381.898 Da
  • Monoisotopic mass381.160797 Da
  • ChemSpider ID2788753

More details:

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

9'-Chloro-1-methyl-2'-(4-methylphenyl)-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
MFCD05151448
Spiro[piperidine-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 9'-chloro-1',10'b-dihydro-1-methyl-2'-(4-methylphenyl)- [ACD/Index Name]
2-chloro-14-methyl-9-(4-methylphenyl)spiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,4'-piperidine]
9-chloro-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
9-CHLORO-1'-METHYL-2-P-TOLYL-1,10B-DIHYDROSPIRO[BENZO[E]PYRAZOLO[1,5-C][1,3]OXAZINE-5,4'-PIPERIDINE]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 108.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.60
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 6.39
ACD/KOC (pH 7.4): 33.52
Polar Surface Area: 28 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 289.8±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.03428
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0953 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -7.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2275
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6764  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2343
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4592
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  9.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.1695 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.803330 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.739 Hrs
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.843E+005
      Log Koc:  5.454 

 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 = 3.865 (BCF = 7322)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.077E+006  hours   (8.652E+004 days)
    Half-Life from Model Lake : 2.265E+007  hours   (9.439E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00221         0.843        1000       
   Water     1.49            4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  43              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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