ChemSpider 2D Image | 3,3-Ddbp | C14H8Cl2O4

3,3-Ddbp

  • Molecular FormulaC14H8Cl2O4
  • Average mass311.117 Da
  • Monoisotopic mass309.979950 Da
  • ChemSpider ID132963

More details:






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

3,3-Ddbp
3,3'-Dichlorodibenzoyl peroxide
845-30-7 [RN]
BIS(3-CHLOROBENZOYL) PEROXIDE
Bis(3-chlorophenyl)peroxyanhydride [ACD/IUPAC Name]
Bis(3-chlorophényl)peroxyanhydride [French] [ACD/IUPAC Name]
Bis(3-chlorphenyl)peroxyanhydrid [German] [ACD/IUPAC Name]
(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate
(3-chlorophenyl)carbonyl 3-chlorobenzenecarboperoxoate
3,3-Ddb
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

388KU8W0WX [DBID]
UNII:388KU8W0WX [DBID]
UNII-388KU8W0WX [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 175.5±30.5 °C
Index of Refraction: 1.603
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2409.80
ACD/KOC (pH 5.5): 9171.02
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2409.80
ACD/KOC (pH 7.4): 9171.02
Polar Surface Area: 53 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 217.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 5.25E-005 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):  0.9807
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.305E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2346
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0984  (months      )
   Biowin4 (Primary Survey Model) :   3.0682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.007 Pa (5.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1563 E-12 cm3/molecule-sec
      Half-Life =     9.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2022
      Log Koc:  3.306 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.251E+005  L/mol-sec
  Kb Half-Life at pH 8:       2.132  seconds
  Kb Half-Life at pH 7:      21.319  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.936 (BCF = 862.6)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      534.1  hours   (22.26 days)
    Half-Life from Model Lake :       5975  hours   (248.9 days)

 Removal In Wastewater Treatment:
    Total removal:              66.91  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.28  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            222          1000       
   Water     10.1            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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