ChemSpider 2D Image | Diisopropyl diisopropylphosphoramidoite | C12H28NO2P

Diisopropyl diisopropylphosphoramidoite

  • Molecular FormulaC12H28NO2P
  • Average mass249.330 Da
  • Monoisotopic mass249.185760 Da
  • ChemSpider ID8975933

More details:

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

Diisopropyl diisopropylphosphoramidoite [ACD/IUPAC Name]
Diisopropyl-diisopropylphosphoramidoit [German] [ACD/IUPAC Name]
Diisopropylphosphoramidoite de diisopropyle [French] [ACD/IUPAC Name]
Phosphoramidous acid, N,N-bis(1-methylethyl)-, bis(1-methylethyl) ester [ACD/Index Name]

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

Density:
Boiling Point: 222.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 88.0±18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 36.03
ACD/KOC (pH 5.5): 245.31
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 283.70
ACD/KOC (pH 7.4): 1931.81
Polar Surface Area: 35 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0281  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.99
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.433 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.765E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -3.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6288
   Biowin2 (Non-Linear Model)     :   0.3701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2290
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4639
 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):  3.65 Pa (0.0274 mm Hg)
  Log Koa (Koawin est  ): 7.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-007 
       Octanol/air (Koa) model:  9.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-005 
       Mackay model           :  6.57E-005 
       Octanol/air (Koa) model:  0.000798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9622 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+004
      Log Koc:  4.231 

 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 = 2.162 (BCF = 145.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      294.2  hours   (12.26 days)
    Half-Life from Model Lake :       3342  hours   (139.2 days)

 Removal In Wastewater Treatment:
    Total removal:              19.21  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.83  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0977          2.19         1000       
   Water     17.5            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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