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Search term: 74003-34-2 (Found by synonym)
ChemSpider 2D Image | 1-Bromo-4-(3-chloropropyl)benzene | C9H10BrCl

1-Bromo-4-(3-chloropropyl)benzene

  • Molecular FormulaC9H10BrCl
  • Average mass233.533 Da
  • Monoisotopic mass231.965439 Da
  • ChemSpider ID13572162

More details:

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

1-Brom-4-(3-chlorpropyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(3-chloropropyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(3-chloropropyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-(3-chloropropyl)- [ACD/Index Name]
[74003-34-2] [RN]
1-Bromo-4-(3-chloropropyl)-benzene
1-Bromo-4-(3-Chloro-propyl)-benzene
74003-34-2 [RN]
MFCD09744311
NS-03094

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

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 282.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 145.3±10.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 773.49
    ACD/KOC (pH 5.5): 4065.90
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 773.49
    ACD/KOC (pH 7.4): 4065.90
    Polar Surface Area: 0 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 166.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00609  (Modified Grain method)
    Subcooled liquid VP: 0.00935 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):  3.013
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-003  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.211E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -1.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4693
   Biowin2 (Non-Linear Model)     :   0.0369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2612
   Biowin6 (MITI Non-Linear Model):   0.1054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3699
 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):  1.25 Pa (0.00935 mm Hg)
  Log Koa (Koawin est  ): 5.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  1.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.69E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4944 E-12 cm3/molecule-sec
      Half-Life =     3.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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 = 2.893 (BCF = 782)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.548  hours
    Half-Life from Model Lake :      232.3  hours   (9.679 days)

 Removal In Wastewater Treatment:
    Total removal:              65.57  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    63.24  percent
    Total to Air:                1.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            73.5         1000       
   Water     11.1            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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