ChemSpider 2D Image | 1-(1-Isopropyl-1H-pyrazol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde | C13H17N3O

1-(1-Isopropyl-1H-pyrazol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

  • Molecular FormulaC13H17N3O
  • Average mass231.294 Da
  • Monoisotopic mass231.137161 Da
  • ChemSpider ID1844704

More details:

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

1-(1-Isopropyl-1H-pyrazol-5-yl)-2,5-dimethyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-(1-Isopropyl-1H-pyrazol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
1-(1-Isopropyl-1H-pyrazol-5-yl)-2,5-diméthyl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-[1-(1-methylethyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
2,5-Dimethyl-1-[1-(1-methylethyl)-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxaldehyde
2,5-dimethyl-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrrole-3-carbaldehyde
956386-28-0 [RN]
MFCD06382016 [MDL number]

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

ZINC03354133 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.5±26.5 °C
Index of Refraction: 1.582
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.64
ACD/KOC (pH 5.5): 440.16
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.64
ACD/KOC (pH 7.4): 440.17
Polar Surface Area: 40 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 205.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-006  (Modified Grain method)
    Subcooled liquid VP: 9.22E-005 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):  86.03
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  734.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0314
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4931
   Biowin6 (MITI Non-Linear Model):   0.3789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3962
 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):  0.0123 Pa (9.22E-005 mm Hg)
  Log Koa (Koawin est  ): 12.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  2.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00874 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4246 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.2
      Log Koc:  2.743 

 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 = 1.592 (BCF = 39.05)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.451E+008  hours   (1.438E+007 days)
    Half-Life from Model Lake : 3.765E+009  hours   (1.569E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2e-005          1.17         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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