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Search term: MF = 'C_{11}H_{15}Cl'
ChemSpider 2D Image | 1-Butyl-4-(chloromethyl)benzene | C11H15Cl

1-Butyl-4-(chloromethyl)benzene

  • Molecular FormulaC11H15Cl
  • Average mass182.690 Da
  • Monoisotopic mass182.086227 Da
  • ChemSpider ID158529

More details:

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

1-Butyl-4-(chlormethyl)benzol [German] [ACD/IUPAC Name]
1-Butyl-4-(chloromethyl)benzene [ACD/IUPAC Name]
1-Butyl-4-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-butyl-4-(chloromethyl)- [ACD/Index Name]
36078-54-3 [RN]
BENZENE,1-BUTYL-4-(CHLOROMETHYL)-
MFCD11190942

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 101.2±4.3 °C
Index of Refraction: 1.511
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1671.95
ACD/KOC (pH 5.5): 7059.60
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1671.95
ACD/KOC (pH 7.4): 7059.60
Polar Surface Area: 0 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 183.0±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0164  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.128
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-003  atm-m3/mole
   Group Method:   1.31E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.551E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -0.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.7276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0347
 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):  2.19 Pa (0.0164 mm Hg)
  Log Koa (Koawin est  ): 5.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  7.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  5.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3785 E-12 cm3/molecule-sec
      Half-Life =     1.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5512
      Log Koc:  3.741 

 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 = 3.007 (BCF = 1017)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00131 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.983  hours
    Half-Life from Model Lake :        135  hours   (5.624 days)

 Removal In Wastewater Treatment:
    Total removal:              76.22  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    65.01  percent
    Total to Air:               10.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29            34.8         1000       
   Water     13.8            360          1000       
   Soil      72.5            720          1000       
   Sediment  10.4            3.24e+003    0          
     Persistence Time: 474 hr

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