ChemSpider 2D Image | 5-Bromo-4-formyl-2-methoxyphenyl acetate | C10H9BrO4

5-Bromo-4-formyl-2-methoxyphenyl acetate

  • Molecular FormulaC10H9BrO4
  • Average mass273.080 Da
  • Monoisotopic mass271.968414 Da
  • ChemSpider ID230385

More details:

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

52783-83-2 [RN]
5-Brom-4-formyl-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
5-Bromo-4-formyl-2-methoxyphenyl acetate [ACD/IUPAC Name]
Acétate de 5-bromo-4-formyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(acetyloxy)-2-bromo-5-methoxy- [ACD/Index Name]
MFCD00452230 [MDL number]
(-)scopolamine N-butyl bromide
(5-bromo-4-formyl-2-methoxyphenyl) acetate
(5-bromo-4-formyl-2-methoxy-phenyl) acetate
[52783-83-2] [RN]
More...

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

NCIOpen2_005786 [DBID]
NSC95805 [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: 336.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.2±27.9 °C
Index of Refraction: 1.570
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.26
ACD/KOC (pH 5.5): 445.79
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.26
ACD/KOC (pH 7.4): 445.79
Polar Surface Area: 53 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 178.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00038 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):  199
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1183.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -6.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0979
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0341
   Biowin6 (MITI Non-Linear Model):   0.9496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9585
 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):  0.0507 Pa (0.00038 mm Hg)
  Log Koa (Koawin est  ): 9.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0460 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.2
      Log Koc:  1.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E+001  L/mol-sec
  Kb Half-Life at pH 8:      14.325  hours  
  Kb Half-Life at pH 7:       5.969  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.054 (BCF = 11.32)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+005  hours   (1.058E+004 days)
    Half-Life from Model Lake :  2.77E+006  hours   (1.154E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0316          12.8         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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