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Search term: MF = 'C_{12}H_{26}NO_{4}P'
ChemSpider 2D Image | Isopropyl (dibutoxyphosphoryl)imidoformate | C12H26NO4P

Isopropyl (dibutoxyphosphoryl)imidoformate

  • Molecular FormulaC12H26NO4P
  • Average mass279.313 Da
  • Monoisotopic mass279.159943 Da
  • ChemSpider ID232493

More details:

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

(Dibutoxyphosphoryl)imidoformiate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl (dibutoxyphosphoryl)imidoformate [ACD/IUPAC Name]
Isopropyl-(dibutoxyphosphoryl)imidoformiat [German] [ACD/IUPAC Name]
Methanimidic acid, (dibutoxyphosphinyl)-, 1-methylethyl ester [ACD/Index Name]

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

NCIOpen2_006556 [DBID]
NSC99777 [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: 321.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 148.0±23.2 °C
Index of Refraction: 1.457
Molar Refractivity: 72.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.17
ACD/KOC (pH 5.5): 1078.68
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.17
ACD/KOC (pH 7.4): 1078.68
Polar Surface Area: 67 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 264.3±7.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000164  (Modified Grain method)
    Subcooled liquid VP: 0.000259 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):  357.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7498.9 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 :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8314
   Biowin2 (Non-Linear Model)     :   0.9388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0780
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2934
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 7.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  4.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.000367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5625 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2919
      Log Koc:  3.465 

 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 = 0.792 (BCF = 6.198)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8585  hours   (357.7 days)
    Half-Life from Model Lake :  9.38E+004  hours   (3908 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           3.35         1000       
   Water     31.3            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 439 hr

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