ChemSpider 2D Image | 4-tert-Butylbenzyl Chloride | C11H15Cl

4-tert-Butylbenzyl Chloride

  • Molecular FormulaC11H15Cl
  • Average mass182.690 Da
  • Monoisotopic mass182.086227 Da
  • ChemSpider ID79568

More details:

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

1-(Chlormethyl)-4-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-4-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-(Chlorométhyl)-4-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-(chloromethyl)benzene
19692-45-6 [RN]
1-Chloromethyl-4-tert-butylbenzene
1-tert-butyl-4-(chloromethyl)benzene
243-228-8 [EINECS]
4-(Tert-Butyl)benzylchloride
4-(tert-Butyl)-α-chlorotoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000918 [DBID]
191531_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.504
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1346.78
ACD/KOC (pH 5.5): 6047.13
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1346.78
ACD/KOC (pH 7.4): 6047.13
Polar Surface Area: 0 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 183.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0417  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.136
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2747 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:   8.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -0.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3652
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2157
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1406
 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):  5.35 Pa (0.0401 mm Hg)
  Log Koa (Koawin est  ): 5.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-007 
       Octanol/air (Koa) model:  5.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  4.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6457 E-12 cm3/molecule-sec
      Half-Life =     2.934 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 2.922 (BCF = 835.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000868 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.291  hours
    Half-Life from Model Lake :      138.3  hours   (5.764 days)

 Removal In Wastewater Treatment:
    Total removal:              71.13  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    61.41  percent
    Total to Air:                9.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            70.4         1000       
   Water     8.32            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  9.82            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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