ChemSpider 2D Image | alpha-Toluyl chloride | C8H7ClO

α-Toluyl chloride

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID7396

More details:

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

103-80-0 [RN]
203-146-5 [EINECS]
2-Phenylacetyl chloride [ACD/IUPAC Name]
742254 [Beilstein]
Acetyl chloride, phenyl-
Benzeneacetyl chloride [ACD/Index Name]
Chlorure de phénylacétyle [French] [ACD/IUPAC Name]
Phenylacetyl chloride [ACD/IUPAC Name]
Phenylacetylchlorid [German] [ACD/IUPAC Name]
α-Toluyl chloride
More...

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

MFCD00000729 [DBID] [MDL number]
T30899DRND [DBID]
77830_FLUKA [DBID]
AI3-23871 [DBID]
P16753_ALDRICH [DBID]
UN2577 [DBID]
UNII:T30899DRND [DBID]
UNII-T30899DRND [DBID]
ZINC02041141 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 218.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.535
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.76
ACD/KOC (pH 5.5): 441.26
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.76
ACD/KOC (pH 7.4): 441.26
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 130.8±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  170 @ 250 mm Hg deg C
    VP  (exp database):  1.99E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6374
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2828.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.340E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -2.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8047  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.1883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4553
 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):  26.5 Pa (0.199 mm Hg)
  Log Koa (Koawin est  ): 3.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-007 
       Octanol/air (Koa) model:  1.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-006 
       Mackay model           :  9.05E-006 
       Octanol/air (Koa) model:  1.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9076 E-12 cm3/molecule-sec
      Half-Life =     2.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.16
      Log Koc:  1.969 

 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 = 0.251 (BCF = 1.784)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.83  hours
    Half-Life from Model Lake :        266  hours   (11.08 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                2.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.57            52.3         1000       
   Water     40.9            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 310 hr

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