ChemSpider 2D Image | Diethyl {(1S)-1-[1-hydroxy-4-(2-methyl-2-propanyl)cyclohexyl]-2-propen-1-yl}phosphonate | C17H33O4P

Diethyl {(1S)-1-[1-hydroxy-4-(2-methyl-2-propanyl)cyclohexyl]-2-propen-1-yl}phosphonate

  • Molecular FormulaC17H33O4P
  • Average mass332.415 Da
  • Monoisotopic mass332.211639 Da
  • ChemSpider ID9057424

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

{(1S)-1-[1-Hydroxy-4-(2-méthyl-2-propanyl)cyclohexyl]-2-propén-1-yl}phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {(1S)-1-[1-hydroxy-4-(2-methyl-2-propanyl)cyclohexyl]-2-propen-1-yl}phosphonate [ACD/IUPAC Name]
Diethyl-{(1S)-1-[1-hydroxy-4-(2-methyl-2-propanyl)cyclohexyl]-2-propen-1-yl}phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(1S)-1-[4-(1,1-dimethylethyl)-1-hydroxycyclohexyl]-2-propen-1-yl]-, diethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 407.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±6.0 kJ/mol
Flash Point: 200.5±24.0 °C
Index of Refraction: 1.477
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.64
ACD/KOC (pH 5.5): 2106.47
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.64
ACD/KOC (pH 7.4): 2106.47
Polar Surface Area: 66 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 318.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 5.25E-007 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):  6.527
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.79 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 :   7.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -7.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2214
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0403  (months      )
   Biowin4 (Primary Survey Model) :   3.0613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0053
 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):  7E-005 Pa (5.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1096 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.041E+004
      Log Koc:  4.310 

 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 = 2.540 (BCF = 346.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+006  hours   (5.616E+004 days)
    Half-Life from Model Lake :  1.47E+007  hours   (6.127E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0083          2.58         1000       
   Water     8.76            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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