Found 148 results

Search term: MF = 'C_{19}H_{15}BrO_{3}'
ChemSpider 2D Image | 7-[(4-Bromobenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C19H15BrO3

7-[(4-Bromobenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC19H15BrO3
  • Average mass371.225 Da
  • Monoisotopic mass370.020447 Da
  • ChemSpider ID997967

More details:

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

7-[(4-Brombenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-[(4-Bromobenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-[(4-Bromobenzyl)oxy]-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 7-[(4-bromophenyl)methoxy]-2,3-dihydro- [ACD/Index Name]
405908-36-3 [RN]
7-(4-Bromo-benzyloxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-[(4-bromophenyl)methoxy]-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
7-[(4-bromophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

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

ZINC00939055 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.2±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4978.63
ACD/KOC (pH 5.5): 15416.42
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4978.63
ACD/KOC (pH 7.4): 15416.42
Polar Surface Area: 36 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 241.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.9615
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2873
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1746
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2190
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 8.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.00925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.2555 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.253 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6169
      Log Koc:  3.790 

 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 = 2.618 (BCF = 415.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1076  hours   (44.85 days)
    Half-Life from Model Lake :  1.19E+004  hours   (496 days)

 Removal In Wastewater Treatment:
    Total removal:              45.83  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.35  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0171          0.414        1000       
   Water     16              900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  7.74            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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