ChemSpider 2D Image | 6-Bromo-8-methoxy-3-[(3-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one | C15H11BrN2O4

6-Bromo-8-methoxy-3-[(3-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one

  • Molecular FormulaC15H11BrN2O4
  • Average mass363.163 Da
  • Monoisotopic mass361.990204 Da
  • ChemSpider ID1606444

More details:

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

2H-1-Benzopyran-2-one, 6-bromo-8-methoxy-3-[(3-methyl-1H-pyrazol-1-yl)carbonyl]- [ACD/Index Name]
6-Brom-8-methoxy-3-[(3-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Bromo-8-methoxy-3-[(3-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one [ACD/IUPAC Name]
6-Bromo-8-méthoxy-3-[(3-méthyl-1H-pyrazol-1-yl)carbonyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-bromo-8-methoxy-3-(3-methyl-1H-pyrazole-1-carbonyl)-2H-chromen-2-one
6-BROMO-8-METHOXY-3-(3-METHYLPYRAZOLE-1-CARBONYL)CHROMEN-2-ONE
957363-85-8 [RN]

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

ZINC02707837 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 563.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 82.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.46
ACD/KOC (pH 5.5): 1491.07
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.46
ACD/KOC (pH 7.4): 1491.07
Polar Surface Area: 70 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 222.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  28.47
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -9.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8251
   Biowin2 (Non-Linear Model)     :   0.9560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4184
   Biowin6 (MITI Non-Linear Model):   0.1357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2794
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9404 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.4
      Log Koc:  2.084 

 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 = 1.336 (BCF = 21.67)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.341E+008  hours   (1.809E+007 days)
    Half-Life from Model Lake : 4.736E+009  hours   (1.973E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000264        1.91         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement