ChemSpider 2D Image | Diisopropyl isopropylphosphonate | C9H21O3P

Diisopropyl isopropylphosphonate

  • Molecular FormulaC9H21O3P
  • Average mass208.235 Da
  • Monoisotopic mass208.122833 Da
  • ChemSpider ID10454794

More details:

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

Diisopropyl isopropylphosphonate [ACD/IUPAC Name]
Diisopropyl-isopropylphosphonat [German] [ACD/IUPAC Name]
dipropan-2-yl propan-2-ylphosphonate
Isopropylphosphonate de diisopropyle [French] [ACD/IUPAC Name]
Phosphonic acid, P-(1-methylethyl)-, bis(1-methylethyl) ester [ACD/Index Name]
3759-39-5 [RN]
BIS(PROPAN-2-YL) (PROPAN-2-YL)PHOSPHONATE
PHOSPHONIC ACID, (1-METHYLETHYL)-, BIS(1-METHYLETHYL) ESTER
phosphonic acid, isopropyl-, di-isopropyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 118.2±39.1 °C
Index of Refraction: 1.416
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.74
ACD/KOC (pH 5.5): 283.60
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.74
ACD/KOC (pH 7.4): 283.60
Polar Surface Area: 45 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 215.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0569  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  589.4
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36651 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 :   6.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -3.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.5129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1389
 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):  7.23 Pa (0.0542 mm Hg)
  Log Koa (Koawin est  ): 5.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-007 
       Octanol/air (Koa) model:  1.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.32E-005 
       Octanol/air (Koa) model:  9.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4837 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.29
      Log Koc:  1.997 

 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 = 0.948 (BCF = 8.878)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        125  hours   (5.208 days)
    Half-Life from Model Lake :       1485  hours   (61.86 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             3.11         1000       
   Water     28.4            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 805 hr

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