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ChemSpider 2D Image | di-tert-butyl diethylphosphoramidite | C12H28NO2P

di-tert-butyl diethylphosphoramidite

  • Molecular FormulaC12H28NO2P
  • Average mass249.330 Da
  • Monoisotopic mass249.185760 Da
  • ChemSpider ID3459852

More details:

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

[bis(tert-butoxy)phosphanyl]diethylamine
117924-33-1 [RN]
Bis(2-methyl-2-propanyl) diethylphosphoramidoite [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-diethylphosphoramidoit [German] [ACD/IUPAC Name]
Diéthylphosphoramidoite de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
di-tert-butyl diethylphosphoramidite
Di-tert-butyl diethylphosphoramidoite
DI-TERT-BUTYL N,N-DIETHYLPHOSPHORAMIDITE
Di-tert-butylN,N-diethylphosphoramidite
MFCD00134307 [MDL number]
More...

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

4175262 [DBID]
365963_ALDRICH [DBID]
ZINC00388502 [DBID]

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: 78.3±0.0 °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): 3.68
ACD/BCF (pH 5.5): 364.05
ACD/KOC (pH 5.5): 2318.53
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.33
ACD/KOC (pH 7.4): 2504.99
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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  13.89
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1005 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]:  3.165E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -3.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2610
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.1811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4170
 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):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 7.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  0.000937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7106 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+004
      Log Koc:  4.144 

 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 = 2.217 (BCF = 164.8)
       log Kow used: 3.79 (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:              21.60  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.21  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.336           13.7         1000       
   Water     13.6            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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