ChemSpider 2D Image | (2R,6R)-6-(Iodomethyl)-2-phenoxy-1,2-oxaphosphinane 2-oxide | C11H14IO3P

(2R,6R)-6-(Iodomethyl)-2-phenoxy-1,2-oxaphosphinane 2-oxide

  • Molecular FormulaC11H14IO3P
  • Average mass352.105 Da
  • Monoisotopic mass351.972504 Da
  • ChemSpider ID7852658

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,6R)-6-(Iodmethyl)-2-phenoxy-1,2-oxaphosphinan-2-oxid [German] [ACD/IUPAC Name]
(2R,6R)-6-(Iodomethyl)-2-phenoxy-1,2-oxaphosphinane 2-oxide [ACD/IUPAC Name]
1,2-Oxaphosphorinane, 6-(iodomethyl)-2-phenoxy-, 2-oxide, (2R,6R)- [ACD/Index Name]
2-Oxyde de (2R,6R)-6-(iodométhyl)-2-phénoxy-1,2-oxaphosphinane [French] [ACD/IUPAC Name]
116988-87-5 [RN]
6-(iodomethyl)-2-oxo-2-phenoxy-1,2-oxaphosphorinane
IMOPO

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

Density: 1.7±0.1 g/cm3
Boiling Point: 398.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 194.9±22.9 °C
Index of Refraction: 1.583
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.92
ACD/KOC (pH 5.5): 263.59
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.92
ACD/KOC (pH 7.4): 263.59
Polar Surface Area: 45 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 212.6±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  10.54
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.89 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 :   3.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.4521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2825
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.000287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6998 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.59
      Log Koc:  1.849 

 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 = 1.785 (BCF = 61.01)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+004  hours   (1290 days)
    Half-Life from Model Lake : 3.378E+005  hours   (1.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.15            8.36         1000       
   Water     15              900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.577           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement