ChemSpider 2D Image | MFCD02674980 | C27H21ClN2O2

MFCD02674980

  • Molecular FormulaC27H21ClN2O2
  • Average mass440.921 Da
  • Monoisotopic mass440.129150 Da
  • ChemSpider ID2565541

More details:

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

303060-26-6 [RN]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-chloro-1,10b-dihydro-5-(4-methoxyphenyl)-2-(2-naphthalenyl)- [ACD/Index Name]
9-Chlor-5-(4-methoxyphenyl)-2-(2-naphthyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Chloro-5-(4-methoxyphenyl)-2-(2-naphthyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Chloro-5-(4-méthoxyphényl)-2-(2-naphtyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
MFCD02674980
4-(9-CHLORO-2-(2-NAPHTHYL)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZIN-5-YL)PHENYL METHYL ETHER
4(9-CL-2(2-NAPHTHYL)1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZIN-5-YL)PH ME ETHER
9-Chloro-5-(4-methoxyphenyl)-2-(naphthalen-2-yl)-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.5±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 125.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12281.29
ACD/KOC (pH 5.5): 29286.64
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12479.29
ACD/KOC (pH 7.4): 29758.82
Polar Surface Area: 34 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 332.7±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-012  (Modified Grain method)
    Subcooled liquid VP: 7.31E-010 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):  0.001436
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -7.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2108
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9848  (months      )
   Biowin4 (Primary Survey Model) :   3.1783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2701
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6552
 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):  9.75E-008 Pa (7.31E-010 mm Hg)
  Log Koa (Koawin est  ): 14.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.8 
       Octanol/air (Koa) model:  170 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.6030 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.224 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.923E+006
      Log Koc:  6.594 

 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 = 4.657 (BCF = 4.543e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+006  hours   (1.126E+005 days)
    Half-Life from Model Lake : 2.948E+007  hours   (1.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00665         0.666        1000       
   Water     1.53            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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