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Search term: 63874-95-3 (Found by approved synonym)
ChemSpider 2D Image | 1-Benzyl-1H-pyrazole-4-carbaldehyde | C11H10N2O

1-Benzyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID4985117

More details:

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

1-Benzyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1-Benzyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1-Benzyl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 1-(phenylmethyl)- [ACD/Index Name]
63874-95-3 [RN]
[63874-95-3] [RN]
1-Benzyl-1H-Pyrazole-4-Carbaldehyde (en)
1-benzyl-1H-pyrazole-4-carboxaldehyde
1-benzyl-4-pyrazolecarbaldehyde
1-benzylpyrazole-4-carbaldehyde
More...

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

MFCD02179567 [DBID]
BAS 12793703 [DBID]
CCRIS 4693 [DBID]
ZINC04218282 [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: 360.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.1±23.2 °C
    Index of Refraction: 1.592
    Molar Refractivity: 56.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.54
    ACD/KOC (pH 5.5): 200.42
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.54
    ACD/KOC (pH 7.4): 200.42
    Polar Surface Area: 35 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 165.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000164  (Modified Grain method)
    Subcooled liquid VP: 0.000781 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):  946.2
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1813.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0716
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5714
   Biowin6 (MITI Non-Linear Model):   0.6479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5015
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.104 Pa (0.000781 mm Hg)
  Log Koa (Koawin est  ): 8.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  4.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.00325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9171 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131
      Log Koc:  2.117 

 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 = 0.864 (BCF = 7.308)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.057E+004  hours   (2107 days)
    Half-Life from Model Lake : 5.518E+005  hours   (2.299E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.206           6.27         1000       
   Water     25.2            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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