ChemSpider 2D Image | MFCD18429710 | C15H10Cl2O

MFCD18429710

  • Molecular FormulaC15H10Cl2O
  • Average mass277.145 Da
  • Monoisotopic mass276.010864 Da
  • ChemSpider ID195714

More details:

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

1,1-Bis(4-chlorophenyl)-2-propyn-1-ol [ACD/IUPAC Name]
1,1-Bis(4-chlorophényl)-2-propyn-1-ol [French] [ACD/IUPAC Name]
1,1-Bis(4-chlorphenyl)-2-propin-1-ol [German] [ACD/IUPAC Name]
Benzenemethanol, 4-chloro-α- (4-chlorophenyl)-α-ethynyl-
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-α-ethynyl- [ACD/Index Name]
MFCD18429710
1,1-bis(4-chlorophenyl)prop-2-yn-1-ol
2-Propyn-1-ol, 1,1-bis (p-chlorophenyl)-
2-Propyn-1-ol, 1,1-bis(p-chlorophenyl)-
5835-98-3 [RN]
More...

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

Mr 30 [DBID]
NSC14265 [DBID]
NSC44033 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 386.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 145.7±20.5 °C
Index of Refraction: 1.626
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 692.38
ACD/KOC (pH 5.5): 3755.94
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 692.26
ACD/KOC (pH 7.4): 3755.32
Polar Surface Area: 20 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 207.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  14.73
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1165 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -7.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0668
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9614  (months      )
   Biowin4 (Primary Survey Model) :   2.9638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0333
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0661
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4310 E-12 cm3/molecule-sec
      Half-Life =     1.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.305 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4518
      Log Koc:  3.655 

 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 = 2.512 (BCF = 325.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.641E+005  hours   (1.934E+004 days)
    Half-Life from Model Lake : 5.064E+006  hours   (2.11E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0152          24.5         1000       
   Water     8.4             1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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