ChemSpider 2D Image | (1S,6R)-6-{[3-Methyl-1-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]carbamoyl}-3-cyclohexene-1-carboxylate | C19H22N5O4

(1S,6R)-6-{[3-Methyl-1-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]carbamoyl}-3-cyclohexene-1-carboxylate

  • Molecular FormulaC19H22N5O4
  • Average mass384.410 Da
  • Monoisotopic mass384.167725 Da
  • ChemSpider ID6813652

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,6R)-6-{[3-Methyl-1-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]carbamoyl}-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
(1S,6R)-6-{[3-Methyl-1-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]carbamoyl}-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
(1S,6R)-6-{[3-Méthyl-1-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]carbamoyl}-3-cyclohexène-1-carboxylate [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 6-[[[1-(1,4-dihydro-4-oxo-6-propyl-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]amino]carbonyl]-, ion(1-), (1S,6R)- [ACD/Index Name]

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

ZINC07420665 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.28
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-017  (Modified Grain method)
    Subcooled liquid VP: 5.33E-014 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):  217.7
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9685.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.895E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -17.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.8096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1051
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4215
 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):  7.11E-012 Pa (5.33E-014 mm Hg)
  Log Koa (Koawin est  ): 19.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+005 
       Octanol/air (Koa) model:  4.06E+006 
   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 = 354.7422 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.709 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   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    :  1539
      Log Koc:  3.187 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.756E+016  hours   (1.149E+015 days)
    Half-Life from Model Lake : 3.007E+017  hours   (1.253E+016 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       2.01e-005       0.465        1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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