ChemSpider 2D Image | 2,5-Dihydro-1H-imidazole | C3H6N2

2,5-Dihydro-1H-imidazole

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID10609285

More details:






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

1H-Imidazole, 2,5-dihydro- [ACD/Index Name]
2,5-Dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2,5-Dihydro-1H-imidazole [ACD/IUPAC Name]
2,5-Dihydro-1H-imidazole [French] [ACD/IUPAC Name]
24931-04-2 [RN]
3-imidazoline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 152.1±40.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 45.8±27.3 °C
Index of Refraction: 1.568
Molar Refractivity: 19.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 60.9±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.167e+005
       log Kow used: 0.08 (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 :   1.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8680
   Biowin2 (Non-Linear Model)     :   0.9578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5888
   Biowin6 (MITI Non-Linear Model):   0.6367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8128
 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):  1.91E+003 Pa (14.3 mm Hg)
  Log Koa (Koawin est  ): 2.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-009 
       Octanol/air (Koa) model:  4.72E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-008 
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  3.78E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9241 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.63
      Log Koc:  1.704 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.058  hours
    Half-Life from Model Lake :      114.5  hours   (4.77 days)

 Removal In Wastewater Treatment:
    Total removal:               8.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                7.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            3.34         1000       
   Water     54              360          1000       
   Soil      44.5            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 192 hr




                    

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