ChemSpider 2D Image | 12-Chloro-3-(4-isopropylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one | C24H24ClNO3

12-Chloro-3-(4-isopropylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one

  • Molecular FormulaC24H24ClNO3
  • Average mass409.905 Da
  • Monoisotopic mass409.144470 Da
  • ChemSpider ID1513551

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

12-Chlor-3-(4-isopropylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-on [German] [ACD/IUPAC Name]
12-Chloro-3-(4-isopropylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one [ACD/IUPAC Name]
12-Chloro-3-(4-isopropylphényl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chroméno[8,7-e][1,3]oxazin-6-one [French] [ACD/IUPAC Name]
2H,6H-[2]Benzopyrano[3,4-f]-1,3-benzoxazin-6-one, 12-chloro-3,4,7,8,9,10-hexahydro-3-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
12-Chloro-3-(4-isopropyl-phenyl)-3,4,7,8,9,10-hexahydro-2H-1,5-dioxa-3-aza-chrysen-6-one
12-chloro-3-(4-propan-2-ylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
12-chloro-3-[4-(methylethyl)phenyl]-7,8,9,10-tetrahydro-2H,4H-benzo[1,2-c]1,3-oxazaperhydroino[6,5-h]chromen-6-one
12-chloro-3-[4-(propan-2-yl)phenyl]-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one
847177-73-5 [RN]
AC1M0805
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02393209 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 326.9±31.5 °C
    Index of Refraction: 1.653
    Molar Refractivity: 112.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20680.35
    ACD/KOC (pH 5.5): 42717.30
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20690.10
    ACD/KOC (pH 7.4): 42737.43
    Polar Surface Area: 39 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 307.7±5.0 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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  0.001925
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -6.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.4637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   3.0405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0280
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6162
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.9662 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.930 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.268E+005
      Log Koc:  5.103 

 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 = 4.550 (BCF = 3.547e+004)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+005  hours   (5140 days)
    Half-Life from Model Lake : 1.346E+006  hours   (5.608E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00237         0.23         1000       
   Water     1.51            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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