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ChemSpider 2D Image | 2-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)amino]-N-methylbenzamide | C12H16N4O

2-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)amino]-N-methylbenzamide

  • Molecular FormulaC12H16N4O
  • Average mass232.282 Da
  • Monoisotopic mass232.132416 Da
  • ChemSpider ID8374032

More details:

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

2-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)amino]-N-methylbenzamid [German] [ACD/IUPAC Name]
2-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)amino]-N-methylbenzamide [ACD/IUPAC Name]
2-[(4,5-Dihydro-1H-imidazol-2-ylméthyl)amino]-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[(4,5-dihydro-1H-imidazol-2-yl)methyl]amino]-N-methyl- [ACD/Index Name]
2-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-amino]-N-methyl-benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 535.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.4±25.9 °C
Index of Refraction: 1.632
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 66 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 184.0±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-008 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):  2508
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3548e+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 :   3.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -14.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6134
   Biowin2 (Non-Linear Model)     :   0.6212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1122
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6849
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  3.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2012 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  369.5
      Log Koc:  2.568 

 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 = 0.266 (BCF = 1.846)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.721E+013  hours   (1.134E+012 days)
    Half-Life from Model Lake : 2.968E+014  hours   (1.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.8e-008        2.03         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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