ChemSpider 2D Image | 9-(3-Bromo-4-hydroxy-5-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-1H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(3H)-one | C18H19BrN4O4

9-(3-Bromo-4-hydroxy-5-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-1H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(3H)-one

  • Molecular FormulaC18H19BrN4O4
  • Average mass435.272 Da
  • Monoisotopic mass434.058960 Da
  • ChemSpider ID12947223

More details:

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

4H-[1,2,5]Oxadiazolo[3,4-b][1,4]benzodiazepin-8(5H)-one, 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7,9,10-tetrahydro-6,6-dimethyl- [ACD/Index Name]
9-(3-Brom-4-hydroxy-5-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-1H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(3H)-on [German] [ACD/IUPAC Name]
9-(3-Bromo-4-hydroxy-5-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-1H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(3H)-one [ACD/IUPAC Name]
9-(3-Bromo-4-hydroxy-5-méthoxyphényl)-6,6-diméthyl-5,6,7,9-tétrahydro-1H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazépin-8(3H)-one [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 569.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 298.0±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.05
ACD/KOC (pH 5.5): 1315.41
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 131.40
ACD/KOC (pH 7.4): 1079.91
Polar Surface Area: 110 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 265.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  4.46
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1229.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -16.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0331
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5950  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2331
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8970
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 19.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  5.79E+006 
   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 =  98.8824 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1685
      Log Koc:  3.227 

 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 = 1.659 (BCF = 45.63)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+015  hours   (4.277E+013 days)
    Half-Life from Model Lake :  1.12E+016  hours   (4.666E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.13e-008       1.13         1000       
   Water     6.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 6.66e+003 hr

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