ChemSpider 2D Image | 3-Bromo-4-[2-(1-pyrrolidinyl)ethoxy]benzaldehyde | C13H16BrNO2

3-Bromo-4-[2-(1-pyrrolidinyl)ethoxy]benzaldehyde

  • Molecular FormulaC13H16BrNO2
  • Average mass298.176 Da
  • Monoisotopic mass297.036438 Da
  • ChemSpider ID20496819

More details:

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

3-Brom-4-[2-(1-pyrrolidinyl)ethoxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Bromo-4-(2-(pyrrolidin-1-yl)ethoxy)benzaldehyde
3-Bromo-4-[2-(1-pyrrolidinyl)ethoxy]benzaldehyde [ACD/IUPAC Name]
3-Bromo-4-[2-(1-pyrrolidinyl)éthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
938310-95-3 [RN]
Benzaldehyde, 3-bromo-4-[2-(1-pyrrolidinyl)ethoxy]- [ACD/Index Name]
[938310-95-3] [RN]
3-bromo-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde
3-BROMO-4-(2-PYRROLIDINOETHOXY)BENZALDEHYDE
3-Bromo-4-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 410.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.9±25.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.74
    Polar Surface Area: 30 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 213.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-006  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  215.7
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  889.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1136  (months      )
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7160
   Biowin6 (MITI Non-Linear Model):   0.6925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6526
 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):  0.00968 Pa (7.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8014 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.8
      Log Koc:  2.817 

 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 = 1.801 (BCF = 63.25)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.308E+006  hours   (5.45E+004 days)
    Half-Life from Model Lake : 1.427E+007  hours   (5.945E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0036          1.86         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.465           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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