ChemSpider 2D Image | N-(5-{[(3Z)-3-Amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-3-[(2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methoxy]-1H-pyrazole-5-carboxamide | C21H27N7O5

N-(5-{[(3Z)-3-Amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-3-[(2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methoxy]-1H-pyrazole-5-carboxamide

  • Molecular FormulaC21H27N7O5
  • Average mass457.483 Da
  • Monoisotopic mass457.207367 Da
  • ChemSpider ID9950151

More details:






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

1H-Pyrazole-5-carboxamide, N-[5-[[[(3Z)-3-amino-3-iminopropyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl-3-[(tetrahydro-2-methyl-4-methylene-5-oxo-2-furanyl)methoxy]- [ACD/Index Name]
N-(5-{[(3Z)-3-Amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-3-[(2-methyl-4-methylen-5-oxotetrahydro-2-furanyl)methoxy]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(5-{[(3Z)-3-Amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-3-[(2-methyl-4-methylene-5-oxotetrahydro-2-furanyl)methoxy]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(5-{[(3Z)-3-Amino-3-iminopropyl]carbamoyl}-1-méthyl-1H-pyrrol-3-yl)-1-méthyl-3-[(2-méthyl-4-méthylène-5-oxotétrahydro-2-furanyl)méthoxy]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.66
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 320.8±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-018  (Modified Grain method)
    Subcooled liquid VP: 5.82E-015 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):  413
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3192.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -22.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0722
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9497  (months      )
   Biowin4 (Primary Survey Model) :   3.7512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4172
   Biowin6 (MITI Non-Linear Model):   0.0606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9981
 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):  7.76E-013 Pa (5.82E-015 mm Hg)
  Log Koa (Koawin est  ): 21.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+006 
       Octanol/air (Koa) model:  1.53E+009 
   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 = 258.7955 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.758 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  321
      Log Koc:  2.507 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+021  hours   (1.157E+020 days)
    Half-Life from Model Lake : 3.029E+022  hours   (1.262E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.23e-009       0.953        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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