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Search term: MF = 'C_{16}H_{17}BrO_{4}'
ChemSpider 2D Image | Ethyl 8-bromo-4-hydroxy-5-isopropoxy-2-naphthoate | C16H17BrO4

Ethyl 8-bromo-4-hydroxy-5-isopropoxy-2-naphthoate

  • Molecular FormulaC16H17BrO4
  • Average mass353.208 Da
  • Monoisotopic mass352.031006 Da
  • ChemSpider ID10228652

More details:

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

2-Naphthalenecarboxylic acid, 8-bromo-4-hydroxy-5-(1-methylethoxy)-, ethyl ester [ACD/Index Name]
8-Bromo-4-hydroxy-5-isopropoxy-2-naphtoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 8-bromo-4-hydroxy-5-isopropoxy-2-naphthoate [ACD/IUPAC Name]
Ethyl-8-brom-4-hydroxy-5-isopropoxy-2-naphthoat [German] [ACD/IUPAC Name]
162147-17-3 [RN]
2-Naphthalenecarboxylic acid,8-bromo-4-hydroxy-5-(1-methylethoxy)-,ethyl ester
ETHYL 8-BROMO-4-HYDROXY-5-(PROPAN-2-YLOXY)NAPHTHALENE-2-CARBOXYLATE
ETHYL 8-BROMO-4-HYDROXY-5-ISOPROPOXYNAPHTHALENE-2-CARBOXYLATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 251.6±27.3 °C
Index of Refraction: 1.604
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1993.71
ACD/KOC (pH 5.5): 7999.61
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1569.04
ACD/KOC (pH 7.4): 6295.66
Polar Surface Area: 56 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 250.0±3.0 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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  0.4155
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4641
   Biowin6 (MITI Non-Linear Model):   0.2605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5064
 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):  5.48E-005 Pa (4.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2453 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8993
      Log Koc:  3.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.568 (BCF = 3702)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.934E+006  hours   (2.056E+005 days)
    Half-Life from Model Lake : 5.383E+007  hours   (2.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00371         6.38         1000       
   Water     5.28            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  36.4            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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