ChemSpider 2D Image | Lysidine | C4H8N2

Lysidine

  • Molecular FormulaC4H8N2
  • Average mass84.120 Da
  • Monoisotopic mass84.068748 Da
  • ChemSpider ID10341

More details:



Featured data source



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

1H-Imidazole, 4,5-dihydro-2-methyl- [ACD/Index Name]
208-596-6 [EINECS]
2-Methyl-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-Methyl-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-Méthyl-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
534-26-9 [RN]
Lysidine [Wiki]
[534-26-9]
1H-Imidazole, 2-methyl-5-nitro-
2-Imidazoline, 2-methyl-
More...

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

987F50E3PE [DBID]
375403_ALDRICH [DBID]
AI3-16866 [DBID]
BRN 0104225 [DBID]
UNII:987F50E3PE [DBID]
UNII-987F50E3PE [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 199.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 74.2±18.7 °C
Index of Refraction: 1.551
Molar Refractivity: 24.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 76.3±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) =  0.63
    Log Kow (Exper. database match) =  0.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0616  (Modified Grain method)
    MP  (exp database):  107 deg C
    BP  (exp database):  196.5 deg C
    Subcooled liquid VP: 0.392 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):  4.618e+004
       log Kow used: 0.52 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8847e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (exp database)
  Log Kaw used:  -4.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0133  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5017
   Biowin6 (MITI Non-Linear Model):   0.6433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  52.3 Pa (0.392 mm Hg)
  Log Koa (Koawin est  ): 5.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-008 
       Octanol/air (Koa) model:  3.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-006 
       Mackay model           :  4.59E-006 
       Octanol/air (Koa) model:  2.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7403 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.01
      Log Koc:  1.914 

 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: 0.52 (expkow database)

 Volatilization from Water:
    Henry LC:  6.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      838.7  hours   (34.94 days)
    Half-Life from Model Lake :       9226  hours   (384.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.508           3.63         1000       
   Water     46.6            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 346 hr




                    

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