ChemSpider 2D Image | p-pentoxybenzoyl chloride | C12H15ClO2

p-pentoxybenzoyl chloride

  • Molecular FormulaC12H15ClO2
  • Average mass226.699 Da
  • Monoisotopic mass226.076050 Da
  • ChemSpider ID85634

More details:






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

4-(Pentyloxy)benzoyl chloride [ACD/IUPAC Name]
4-(Pentyloxy)benzoylchlorid [German] [ACD/IUPAC Name]
4-n-Pentyloxybenzoyl chloride
Benzoyl chloride, 4- (pentyloxy)-
Benzoyl chloride, 4-(pentyloxy)- [ACD/Index Name]
Chlorure de 4-(pentyloxy)benzoyle [French] [ACD/IUPAC Name]
p-(Pentyloxy)benzoyl chloride
p-pentoxybenzoyl chloride
p-Pentyloxybenzoyl chloride
253-230-0 [EINECS]
More...

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

MFCD00041723 [DBID]
NSC 7951 [DBID]
NSC7951 [DBID]
ZINC01586326 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 324.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 120.5±20.8 °C
Index of Refraction: 1.511
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1218.91
ACD/KOC (pH 5.5): 5630.36
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1218.91
ACD/KOC (pH 7.4): 5630.36
Polar Surface Area: 26 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 205.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0005  (Modified Grain method)
    Subcooled liquid VP: 0.00161 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):  33.7
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.987 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 :   2.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -3.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8800
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9384  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4639
   Biowin6 (MITI Non-Linear Model):   0.3826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3390
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 6.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  7.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3607 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.7
      Log Koc:  2.628 

 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 = 1.981 (BCF = 95.72)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.96  hours   (1.582 days)
    Half-Life from Model Lake :      540.4  hours   (22.52 days)

 Removal In Wastewater Treatment:
    Total removal:              13.67  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.33  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.78            7.69         1000       
   Water     23.4            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.997           3.24e+003    0          
     Persistence Time: 457 hr




                    

Click to predict properties on the Chemicalize site






Advertisement