Found 834 results

Search term: MF = 'C_{9}H_{9}ClO_{2}'
ChemSpider 2D Image | Benzyloxyacetyl chloride | C9H9ClO2

Benzyloxyacetyl chloride

  • Molecular FormulaC9H9ClO2
  • Average mass184.620 Da
  • Monoisotopic mass184.029114 Da
  • ChemSpider ID154215

More details:

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

(Benzyloxy)acetyl chloride [ACD/IUPAC Name]
(Benzyloxy)acetylchlorid [German] [ACD/IUPAC Name]
19810-31-2 [RN]
2-(Benzyloxy)acetyl chloride
Acetyl chloride, 2-(phenylmethoxy)- [ACD/Index Name]
Benzyloxyacetyl chloride
Chlorure de (benzyloxy)acétyle [French] [ACD/IUPAC Name]
2-(benzyloxy)acetylchloride
2-(phenylmethoxy)acetyl chloride
2-(Phenylmethoxy)-acetyl chloride
More...

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

MFCD00010768 [DBID]
13614_FLUKA [DBID]
301019_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02539395 [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: 282.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 96.4±20.8 °C
Index of Refraction: 1.525
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.69
ACD/KOC (pH 5.5): 536.72
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.69
ACD/KOC (pH 7.4): 536.72
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 153.6±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  2.073e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18461 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 :   4.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -3.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4404
   Biowin2 (Non-Linear Model)     :   0.2239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3385
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 4.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  3.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  3.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9242 E-12 cm3/molecule-sec
      Half-Life =     0.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.24
      Log Koc:  1.237 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      180.2  hours   (7.506 days)
    Half-Life from Model Lake :       2079  hours   (86.64 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            23.5         1000       
   Water     46.2            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 344 hr

Click to predict properties on the Chemicalize site


Advertisement