Found 2069 results

Search term: MF = 'C_{14}H_{26}N_{2}O_{5}'
ChemSpider 2D Image | di-tert-butyl 5-hydroxydihydropyrimidine-1,3(2h,4h)-dicarboxylate | C14H26N2O5

di-tert-butyl 5-hydroxydihydropyrimidine-1,3(2h,4h)-dicarboxylate

  • Molecular FormulaC14H26N2O5
  • Average mass302.367 Da
  • Monoisotopic mass302.184174 Da
  • ChemSpider ID8813465

More details:

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

1,3(2H,4H)-Pyrimidinedicarboxylic acid, dihydro-5-hydroxy-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
261507-84-0 [RN]
5-Hydroxydihydro-1,3(2H,4H)-pyrimidinedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 5-hydroxydihydro-1,3(2H,4H)-pyrimidinedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-5-hydroxydihydro-1,3(2H,4H)-pyrimidindicarboxylat [German] [ACD/IUPAC Name]
di-tert-butyl 5-hydroxydihydropyrimidine-1,3(2h,4h)-dicarboxylate
di-tert-Butyl 5-hydroxy-dihydropyrimidine-1,3(2H,4H)-dicarboxylate
di-tert-butyl-5-hydroxy-dihydropyrimidine-1,3(2H,4H)-dicarboxylate
MFCD14705127

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 400.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±6.0 kJ/mol
    Flash Point: 195.8±28.7 °C
    Index of Refraction: 1.503
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.62
    ACD/KOC (pH 5.5): 104.10
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.62
    ACD/KOC (pH 7.4): 104.10
    Polar Surface Area: 79 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 259.9±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-007  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  669.8
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -8.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5535
   Biowin2 (Non-Linear Model)     :   0.1687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1733  (months      )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0961
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4976
 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):  0.000735 Pa (5.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.00597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5861 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.73
      Log Koc:  1.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.037E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.078E+012  years  
  Kb Half-Life at pH 7: 1.078E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.426 (BCF = 2.67)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+007  hours   (1.463E+006 days)
    Half-Life from Model Lake :  3.83E+008  hours   (1.596E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000312        2.96         1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement