ChemSpider 2D Image | 1-Bromo-2-naphthyl chloroacetate | C12H8BrClO2

1-Bromo-2-naphthyl chloroacetate

  • Molecular FormulaC12H8BrClO2
  • Average mass299.548 Da
  • Monoisotopic mass297.939606 Da
  • ChemSpider ID1258451

More details:

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

1-Brom-2-naphthyl-chloracetat [German] [ACD/IUPAC Name]
1-Bromo-2-naphthyl chloroacetate [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 1-bromo-2-naphthalenyl ester [ACD/Index Name]
Chloroacétate de 1-bromo-2-naphtyle [French] [ACD/IUPAC Name]
1-bromonaphthalen-2-yl 2-chloroacetate
326882-95-5 [RN]

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

ZINC01465012 [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: 396.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.5±22.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 944.19
    ACD/KOC (pH 5.5): 4689.73
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 944.19
    ACD/KOC (pH 7.4): 4689.73
    Polar Surface Area: 26 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 188.7±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.77E-005 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):  5.659
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -4.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5574
   Biowin2 (Non-Linear Model)     :   0.3327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4467
 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):  0.00636 Pa (4.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  5.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.00438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0956 E-12 cm3/molecule-sec
      Half-Life =     1.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2625
      Log Koc:  3.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.565E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.013  hours  
  Kb Half-Life at pH 7:      20.128  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.311 (BCF = 204.4)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1143  hours   (47.62 days)
    Half-Life from Model Lake : 1.261E+004  hours   (525.5 days)

 Removal In Wastewater Treatment:
    Total removal:              26.16  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.799           31.7         1000       
   Water     16.3            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.12            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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