ChemSpider 2D Image | Dibenzyl diisopropylphosphoramidoite | C20H28NO2P

Dibenzyl diisopropylphosphoramidoite

  • Molecular FormulaC20H28NO2P
  • Average mass345.416 Da
  • Monoisotopic mass345.185760 Da
  • ChemSpider ID170338

More details:

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

108549-23-1 [RN]
Dibenzyl diisopropylphosphoramidoite [ACD/IUPAC Name]
Dibenzyl N,N-Diisopropylphosphoramidite
Dibenzyl-diisopropylphosphoramidoit [German] [ACD/IUPAC Name]
Diisopropylphosphoramidoite de dibenzyle [French] [ACD/IUPAC Name]
MFCD00191988 [MDL number]
N-bis(phenylmethoxy)phosphanyl-N-propan-2-ylpropan-2-amine
Phosphoramidous acid, bis(1-methylethyl)-, bis(phenylmethyl) ester
Phosphoramidous acid, N,N-bis(1-methylethyl)-, bis(phenylmethyl) ester [ACD/Index Name]
??-cyanoethyl-N,N,N',N'-tetraisopropylphosphorodiamidite
More...

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

3616864 [DBID]
416436_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00155860 [DBID]

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

Density:
Boiling Point: 382.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.8±24.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6623.91
ACD/KOC (pH 5.5): 18405.01
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7279.76
ACD/KOC (pH 7.4): 20227.31
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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  0.191
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -6.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.8458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4444
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  0.000849 Pa (6.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7373 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.387E+006
      Log Koc:  6.530 

 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 = 3.392 (BCF = 2467)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+005  hours   (6839 days)
    Half-Life from Model Lake : 1.791E+006  hours   (7.461E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0271          3.03         1000       
   Water     7.28            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  32              8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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