ChemSpider 2D Image | Imidazolidine | C3H8N2

Imidazolidine

  • Molecular FormulaC3H8N2
  • Average mass72.109 Da
  • Monoisotopic mass72.068748 Da
  • ChemSpider ID396007

More details:






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

Imidazolidin [German] [ACD/IUPAC Name]
Imidazolidine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Imidazolidine [French] [ACD/Index Name] [ACD/IUPAC Name]
504-74-5 [RN]
IMD
tetrahydroimidazole

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

CHEBI:33137 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 92.8±8.0 °C at 760 mmHg
Vapour Pressure: 50.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: -9.9±10.2 °C
Index of Refraction: 1.422
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -4.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 80.8±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) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -4.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0209
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0887  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8303  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6234
   Biowin6 (MITI Non-Linear Model):   0.6421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8306
 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):  788 Pa (5.91 mm Hg)
  Log Koa (Koawin est  ): 3.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-009 
       Octanol/air (Koa) model:  5.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-007 
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  4.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.3758 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.58
      Log Koc:  1.456 

 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: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      949.7  hours   (39.57 days)
    Half-Life from Model Lake : 1.043E+004  hours   (434.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           1.34         1000       
   Water     48.5            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 336 hr




                    

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