ChemSpider 2D Image | Methyl 3-bromo-4-(1-pyrrolidinylmethyl)benzoate | C13H16BrNO2

Methyl 3-bromo-4-(1-pyrrolidinylmethyl)benzoate

  • Molecular FormulaC13H16BrNO2
  • Average mass298.176 Da
  • Monoisotopic mass297.036438 Da
  • ChemSpider ID8979299

More details:

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

193964-66-8 [RN]
3-Bromo-4-(1-pyrrolidinylméthyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-(1-pyrrolidinylmethyl)-, methyl ester [ACD/Index Name]
Methyl 3-bromo-4-(1-pyrrolidinylmethyl)benzoate [ACD/IUPAC Name]
methyl 3-bromo-4-(pyrrolidin-1-ylmethyl)benzoate
Methyl-3-brom-4-(1-pyrrolidinylmethyl)benzoat [German] [ACD/IUPAC Name]
methyl 3-bromo-4-[(pyrrolidin-1-yl)methyl]benzoate
methyl-3-bromo-4-(pyrrolidin-1-ylmethyl)benzoate
MFCD11110903 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 359.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.0±25.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.02
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 17.99
    Polar Surface Area: 30 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 212.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  179.5
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1031.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -6.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4642
   Biowin2 (Non-Linear Model)     :   0.2598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2990
   Biowin6 (MITI Non-Linear Model):   0.1452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9202
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 9.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.00223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8342 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2011
      Log Koc:  3.303 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.511E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.951  days   
  Kb Half-Life at pH 7:     319.508  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.873 (BCF = 74.62)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+005  hours   (7164 days)
    Half-Life from Model Lake : 1.876E+006  hours   (7.816E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0324          2.83         1000       
   Water     13.6            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.676           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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