ChemSpider 2D Image | 1,3-dimethyl-5-({[(oxolan-2-yl)methyl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one | C15H21N3O2

1,3-dimethyl-5-({[(oxolan-2-yl)methyl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID4973691

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

1,3-dimethyl-5-({[(oxolan-2-yl)methyl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
1,3-Dimethyl-5-{[(tetrahydro-2-furanylmethyl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[(tetrahydro-2-furanylmethyl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Diméthyl-5-{[(tétrahydro-2-furanylméthyl)amino]méthyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1,3-dimethyl-5-[[[(tetrahydro-2-furanyl)methyl]amino]methyl]- [ACD/Index Name]
878452-92-7 [RN]
[878452-92-7] [RN]
1,3-dimethyl-5-((((tetrahydrofuran-2-yl)methyl)amino)methyl)-1H-benzo[d]imidazol-2(3H)-one
1,3-DIMETHYL-5-([(TETRAHYDRO-FURAN-2-YLMETHYL)-AMINO]-METHYL)-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE
1,3-dimethyl-5-[(oxolan-2-ylmethylamino)methyl]benzimidazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 15389723 [DBID]
MFCD07434394 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 414.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.7±24.0 °C
    Index of Refraction: 1.571
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -1.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.66
    Polar Surface Area: 45 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 234.5±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    Subcooled liquid VP: 7.53E-006 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):  4071
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -12.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4229
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1176
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1078
 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):  0.001 Pa (7.53E-006 mm Hg)
  Log Koa (Koawin est  ): 13.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  7.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0974 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.7925 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.439 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.7
      Log Koc:  2.614 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+011  hours   (9.138E+009 days)
    Half-Life from Model Lake : 2.392E+012  hours   (9.969E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.72e-008       0.798        1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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