ChemSpider 2D Image | MFCD26959111 | C14H21N3O5

MFCD26959111

  • Molecular FormulaC14H21N3O5
  • Average mass311.334 Da
  • Monoisotopic mass311.148132 Da
  • ChemSpider ID10150466

More details:

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

(5-Hydroxy-2-pyrimidinyl)imidodicarbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2-(5-Hydroxy-2-pyrimidinyl)imidodicarbonic acid 1,3-bis(1,1-dimethylethyl) ester
914377-34-7 [RN]
Bis(2-methyl-2-propanyl) (5-hydroxy-2-pyrimidinyl)imidodicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(5-hydroxy-2-pyrimidinyl)imidodicarbonat [German] [ACD/IUPAC Name]
MFCD26959111
tert-butyl N-[(tert-butoxy)carbonyl]-N-(5-hydroxypyrimidin-2-yl)carbamate
Chemistry 2555
Di-tert-butyl (5-hydroxypyrimidin-2-yl)imidodicarbonate
IMIDODICARBONIC ACID 2-(5-HYDROXY-2-PYRIMIDINYL)-1,3-BIS(1,1-DIMETHYLETHYL) ESTER
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 418.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 206.8±26.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 22.84
    ACD/KOC (pH 5.5): 290.55
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.85
    Polar Surface Area: 102 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 251.4±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-007  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  142.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3473
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1433  (months      )
   Biowin4 (Primary Survey Model) :   3.1314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4199
 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):  0.00127 Pa (9.54E-006 mm Hg)
  Log Koa (Koawin est  ): 8.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  0.000229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0785 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2002 E-12 cm3/molecule-sec
      Half-Life =     3.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.093E-020  L/mol-sec
  Kb Half-Life at pH 8: 2.714E+017  years  
  Kb Half-Life at pH 7: 2.714E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.984 (BCF = 9.641)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+005  hours   (1.06E+004 days)
    Half-Life from Model Lake : 2.776E+006  hours   (1.157E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0287          80.2         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0991          1.3e+004     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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