ChemSpider 2D Image | p-Anisyl chloride | C8H9ClO

p-Anisyl chloride

  • Molecular FormulaC8H9ClO
  • Average mass156.609 Da
  • Monoisotopic mass156.034195 Da
  • ChemSpider ID63185

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

1-(Chlormethyl)-4-methoxybenzol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-4-methoxybenzene [ACD/IUPAC Name]
1-(Chlorométhyl)-4-méthoxybenzène [French] [ACD/IUPAC Name]
212-540-6 [EINECS]
4-(Chloromethyl)anisole
4-(Chloromethyl)phenyl methyl ether
4-chloromethylanisole
4-Methoxybenzyl chloride
4-Methoxybenzylchloride
4-METHYLOXYBENZYL CHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

606667 [DBID]
MFCD00000915 [DBID]
Q500ZS03TI [DBID]
270245_ALDRICH [DBID]
64870_FLUKA [DBID]
CCRIS 4693 [DBID]
CCRIS 5108 [DBID]
NSC 172955 [DBID]
NSC172955 [DBID]
UNII:Q500ZS03TI [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 243.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 109.4±0.0 °C
Index of Refraction: 1.517
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.42
ACD/KOC (pH 5.5): 608.22
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.42
ACD/KOC (pH 7.4): 608.22
Polar Surface Area: 9 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 141.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0139  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  24.5 deg C
    BP  (exp database):  262.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  248.5
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-004  atm-m3/mole
   Group Method:   3.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -2.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.7650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4201
   Biowin6 (MITI Non-Linear Model):   0.2816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5308
 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):  1.87 Pa (0.014 mm Hg)
  Log Koa (Koawin est  ): 5.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  3.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  2.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1456 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.6
      Log Koc:  2.567 

 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 = 1.514 (BCF = 32.65)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000322 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.552  hours
    Half-Life from Model Lake :      143.7  hours   (5.987 days)

 Removal In Wastewater Treatment:
    Total removal:              16.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.32  percent
    Total to Air:               12.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            16.9         1000       
   Water     16.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 687 hr




                    

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