InChI=1/C18H19O2P/c1-14-12-17(19)18(16-10-6-3-7-11-16)21(14,20)13-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	277858
Empirical Formula:	C₁₈H₁₉O₂P
Molecular Weight:	298.316
Nominal Mass:	298 Da
Average Mass:	298.316 Da
Monoisotopic Mass:	298.112266 Da

Systematic Name:

1-benzyl-5-methyl-2-phenyl-4,5-dihydro-1H-phosphol-3-ol 1-oxide

SMILES:

O=P1(C(=C(\O)CC1C)\c2ccccc2)Cc3ccccc3 Copy

InChI:

InChI=1/C18H19O2P/c1-14-12-17(19)18(16-10-6-3-7-11-16)21(14,20)13-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3 Copy

InChIKey:

CCDHLWCXEOHEAR-UHFFFAOYAX

Std. InChI:

InChI=1S/C18H19O2P/c1-14-12-17(19)18(16-10-6-3-7-11-16)21(14,20)13-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3 Copy

Std. InChIKey:

CCDHLWCXEOHEAR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	36.11 Å²
Index of Refraction:	1.604	Molar Refractivity:	84.9 cm³
Molar Volume:	246.6 cm³	Polarizability:	33.66 10^-24cm³
Surface Tension:	49.7 dyne/cm	Density:	1.2 g/cm³
Flash Point:	273.5 °C	Enthalpy of Vaporization:	84.57 kJ/mol
Boiling Point:	528.6 °C at 760 mmHg	Vapour Pressure:	5.32E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.51E-009 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):  27.97
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0448
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2834
 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):  1.13E-006 Pa (8.51E-009 mm Hg)
  Log Koa (Koawin est  ): 11.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1819 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.97
      Log Koc:  1.602 

 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 = 1.691 (BCF = 49.13)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+007  hours   (6.667E+005 days)
    Half-Life from Model Lake : 1.746E+008  hours   (7.273E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0233          1.04         1000       
   Water     15.7            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.459           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

SimBioSys LASSO