ChemSpider 2D Image | IMIZOL | C19H20N6O

IMIZOL

  • Molecular FormulaC19H20N6O
  • Average mass348.402 Da
  • Monoisotopic mass348.169861 Da
  • ChemSpider ID20102

More details:



Featured data source



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

1,3-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1,3-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea [ACD/IUPAC Name]
1,3-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phényl]urée [French] [ACD/IUPAC Name]
226-179-7 [EINECS]
248-711-7 [EINECS]
259-791-8 [EINECS]
27885-92-3 [RN]
3,3'-Di-2-imidazolin-2-ylcarbanilide
Imizocarb
IMIZOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2673/0113861 [DBID]
AIDS000226 [DBID]
AIDS-000226 [DBID]
BRN 0964732 [DBID]
NSC 51189 [DBID]
NSC51189 [DBID]
TimTec1_002508 [DBID]

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: 1.724
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 249.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-011 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):  3.06
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.734 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.131E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -18.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5817
   Biowin2 (Non-Linear Model)     :   0.1258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1797
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4074
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 22.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  7.83E+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 = 329.1080 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.400 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.662E+005
      Log Koc:  5.221 

 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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+017  hours   (7.824E+015 days)
    Half-Life from Model Lake : 2.048E+018  hours   (8.535E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       6.32e-009       0.78         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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