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ChemSpider 2D Image | 1H-Imidazole-4-carbaldehyde | C4H4N2O

1H-Imidazole-4-carbaldehyde

  • Molecular FormulaC4H4N2O
  • Average mass96.087 Da
  • Monoisotopic mass96.032364 Da
  • ChemSpider ID68900

More details:






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

1H-Imidazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1H-Imidazole-4-carbaldehyde [ACD/IUPAC Name]
1H-Imidazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxaldehyde [ACD/Index Name]
[3034-50-2]
1H-Imidazole-4-carbaldehydee
1H-Imidazole-4-carboxaldehyde 98%
221-227-3 [EINECS]
3034-50-2 [RN]
4(5)-Imidazolecarboxaldehyde
More...

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

456128_ALDRICH [DBID]
AB-131/25126048 [DBID]
MFCD00173726 [DBID]
NSC400521 [DBID]
ZINC01069168 [DBID]
ZINC04085738 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 179.8±26.8 °C
Index of Refraction: 1.620
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.96
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.14
Polar Surface Area: 46 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 72.6±3.0 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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000848  (Modified Grain method)
    Subcooled liquid VP: 0.00217 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):  1.865e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3387e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -6.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8541
   Biowin6 (MITI Non-Linear Model):   0.9391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 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):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 6.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  3.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  3.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1381 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.92
      Log Koc:  0.283 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.132E+004  hours   (2555 days)
    Half-Life from Model Lake :  6.69E+005  hours   (2.787E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.179           7.31         1000       
   Water     40.3            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 516 hr




                    

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