Found 21 results

Search term: MF = 'C_{21}H_{19}O_{4}P'
ChemSpider 2D Image | 2,3-Dihydro-1H-inden-2-yl diphenyl phosphate | C21H19O4P

2,3-Dihydro-1H-inden-2-yl diphenyl phosphate

  • Molecular FormulaC21H19O4P
  • Average mass366.347 Da
  • Monoisotopic mass366.102081 Da
  • ChemSpider ID9145776

More details:

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

2,3-Dihydro-1H-inden-2-yl diphenyl phosphate [ACD/IUPAC Name]
2,3-Dihydro-1H-inden-2-yl-diphenylphosphat [German] [ACD/IUPAC Name]
Phosphate de 2,3-dihydro-1H-indén-2-yle et de diphényle [French] [ACD/IUPAC Name]
Phosphoric acid, 2,3-dihydro-1H-inden-2-yl diphenyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 248.9±49.1 °C
Index of Refraction: 1.620
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2853.81
ACD/KOC (pH 5.5): 10351.16
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2853.81
ACD/KOC (pH 7.4): 10351.16
Polar Surface Area: 55 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 284.4±5.0 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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 9.81E-008 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):  0.1003
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2526
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2070
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2593
 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):  1.31E-005 Pa (9.81E-008 mm Hg)
  Log Koa (Koawin est  ): 12.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1091 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.153E+004
      Log Koc:  4.499 

 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 = 2.750 (BCF = 562.3)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.296E+005  hours   (2.623E+004 days)
    Half-Life from Model Lake : 6.868E+006  hours   (2.862E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0448          4.83         1000       
   Water     6.21            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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