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ChemSpider 2D Image | Diallyl 2-(dibutoxyphosphoryl)succinate | C18H31O7P

Diallyl 2-(dibutoxyphosphoryl)succinate

  • Molecular FormulaC18H31O7P
  • Average mass390.408 Da
  • Monoisotopic mass390.180725 Da
  • ChemSpider ID197964

More details:






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

2-(Dibutoxyphosphoryl)succinate de diallyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(dibutoxyphosphinyl)-, di-2-propen-1-yl ester [ACD/Index Name]
Diallyl 2-(dibutoxyphosphoryl)succinate [ACD/IUPAC Name]
Diallyl-2-(dibutoxyphosphoryl)succinat [German] [ACD/IUPAC Name]
86004-45-7 [RN]
Diprop-2-en-1-yl 2-(dibutoxyphosphoryl)butanedioate
DIPROP-2-ENYL 2-DIBUTOXYPHOSPHORYLBUTANEDIOATE

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

NSC19162 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 248.1±49.1 °C
Index of Refraction: 1.461
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 505.71
ACD/KOC (pH 5.5): 2999.54
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 505.71
ACD/KOC (pH 7.4): 2999.54
Polar Surface Area: 98 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 360.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-006  (Modified Grain method)
    Subcooled liquid VP: 4.13E-006 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):  0.6746
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.646 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 :   8.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -8.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1269
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2135  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2805  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6701
   Biowin6 (MITI Non-Linear Model):   0.5306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0121
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000551 Pa (4.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00545 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2446 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.489E+005
      Log Koc:  5.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.737E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.172  days   
  Kb Half-Life at pH 7:       1.264  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.651 (BCF = 447.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+007  hours   (5.434E+005 days)
    Half-Life from Model Lake : 1.423E+008  hours   (5.928E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00178         1.95         1000       
   Water     15.2            360          1000       
   Soil      80.7            720          1000       
   Sediment  4.17            3.24e+003    0          
     Persistence Time: 809 hr




                    

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