ChemSpider 2D Image | 1-Bromo-10-(4-chlorophenyl)-6,6a-dihydrobenzo[7,8]chromeno[4,3-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine | C21H12BrClN4OS

1-Bromo-10-(4-chlorophenyl)-6,6a-dihydrobenzo[7,8]chromeno[4,3-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

  • Molecular FormulaC21H12BrClN4OS
  • Average mass483.768 Da
  • Monoisotopic mass481.960358 Da
  • ChemSpider ID9744038

More details:

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

1-Brom-10-(4-chlorphenyl)-6,6a-dihydrobenzo[7,8]chromeno[4,3-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazin [German] [ACD/IUPAC Name]
1-Bromo-10-(4-chlorophenyl)-6,6a-dihydrobenzo[7,8]chromeno[4,3-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ACD/IUPAC Name]
1-Bromo-10-(4-chlorophényl)-6,6a-dihydrobenzo[7,8]chroméno[4,3-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [French] [ACD/IUPAC Name]
Naphtho[2',1':5,6]pyrano[4,3-e][1,2,4]triazolo[3,4-b][1,3,4]thiadiazine, 1-bromo-10-(4-chlorophenyl)-6,6a-dihydro- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 694.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.6±34.3 °C
Index of Refraction: 1.842
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17050.78
ACD/KOC (pH 5.5): 37210.73
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17050.95
ACD/KOC (pH 7.4): 37211.10
Polar Surface Area: 78 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 69.3±7.0 dyne/cm
Molar Volume: 267.2±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.02236
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -11.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1229
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7788  (months      )
   Biowin4 (Primary Survey Model) :   2.8212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4506
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7191
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  6.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.8150 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.183 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.845E+006
      Log Koc:  6.685 

 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 = 3.456 (BCF = 2857)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.388E+009  hours   (2.245E+008 days)
    Half-Life from Model Lake : 5.878E+010  hours   (2.449E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00378         0.71         1000       
   Water     4.97            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  35.1            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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