ChemSpider 2D Image | o-Phenylene chlorophosphite | C6H4ClO2P

o-Phenylene chlorophosphite

  • Molecular FormulaC6H4ClO2P
  • Average mass174.521 Da
  • Monoisotopic mass173.963745 Da
  • ChemSpider ID66839

More details:

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

1,3,2-Benzodioxaphosphole, 2-chloro- [ACD/Index Name]
1641-40-3 [RN]
2-Chlor-1,3,2-benzodioxaphosphol [German] [ACD/IUPAC Name]
2-Chloro-1,3,2-benzodioxaphosphole [ACD/IUPAC Name]
2-Chloro-1,3,2-benzodioxaphosphole [French] [ACD/IUPAC Name]
Chloro(1,2-phenylenedioxy)phosphine
Cyclic o-phenylene phosphorochloridite
MFCD00005853 [MDL number]
o-Phenylene chlorophosphite
o-phenylene phosphorochloridite
More...

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

155764_ALDRICH [DBID]

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

Density:
Boiling Point: 182.4±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 64.1±18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.21
ACD/KOC (pH 5.5): 481.04
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.21
ACD/KOC (pH 7.4): 481.04
Polar Surface Area: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0606  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 0.0671 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):  85.15
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.6296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2258
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  8.95 Pa (0.0671 mm Hg)
  Log Koa (Koawin est  ): 6.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-007 
       Octanol/air (Koa) model:  5.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-005 
       Mackay model           :  2.68E-005 
       Octanol/air (Koa) model:  4.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6546 E-12 cm3/molecule-sec
      Half-Life =     4.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.858 (BCF = 72.13)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.51  hours   (1.521 days)
    Half-Life from Model Lake :        509  hours   (21.21 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.33  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.23            96.7         1000       
   Water     23.2            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.717           3.24e+003    0          
     Persistence Time: 476 hr

Click to predict properties on the Chemicalize site


Advertisement