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ChemSpider 2D Image | Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}-3-(4-isopropoxyphenyl)propanoate | C24H31N5O4

Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}-3-(4-isopropoxyphenyl)propanoate

  • Molecular FormulaC24H31N5O4
  • Average mass453.534 Da
  • Monoisotopic mass453.237610 Da
  • ChemSpider ID13138930

More details:

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

3-{[3-(5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}-3-(4-isopropoxyphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-oxopropyl]amino]-4-(1-methylethoxy)-, ethyl ester [ACD/Index Name]
Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}-3-(4-isopropoxyphenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}-3-(4-isopropoxyphenyl)propanoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 125.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.68
ACD/KOC (pH 5.5): 703.44
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.70
ACD/KOC (pH 7.4): 703.59
Polar Surface Area: 108 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 365.9±7.0 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-014  (Modified Grain method)
    Subcooled liquid VP: 3.41E-011 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):  1.049
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.494E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -17.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2119
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0002  (months      )
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0179
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 21.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  3.51E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6915 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.447E+005
      Log Koc:  5.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.122 (BCF = 132.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.559E+016  hours   (6.494E+014 days)
    Half-Life from Model Lake :   1.7E+017  hours   (7.085E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.83e-008       3.91         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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