ChemSpider 2D Image | 5-{[3-Methoxy-4-(2-thienylmethoxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one | C20H19N3O3S

5-{[3-Methoxy-4-(2-thienylmethoxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC20H19N3O3S
  • Average mass381.448 Da
  • Monoisotopic mass381.114716 Da
  • ChemSpider ID927388

More details:

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

2H-Benzimidazol-2-one, 1,3-dihydro-5-[[[3-methoxy-4-(2-thienylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
5-{[3-Methoxy-4-(2-thienylmethoxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-{[3-Methoxy-4-(2-thienylmethoxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-{[3-Méthoxy-4-(2-thiénylméthoxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
5-[3-Methoxy-4-(thiophen-2-ylmethoxy)-benzylamino]-1,3-dihydro-benzoimidazol-2-one
5-{[3-methoxy-4-(thiophen-2-ylmethoxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
665013-67-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ZLJVBZYKWNDRSZ-UHFFFAOYSA-N

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

AN-465/41520824 [DBID]
BAS 07021396 [DBID]
EU-0016041 [DBID]
ZINC00806066 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 488.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.5±28.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 460.56
    ACD/KOC (pH 5.5): 2644.02
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.55
    ACD/KOC (pH 7.4): 3246.80
    Polar Surface Area: 100 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 285.4±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-012  (Modified Grain method)
    Subcooled liquid VP: 9.75E-010 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):  55.52
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -15.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9836
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4820
 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):  1.3E-007 Pa (9.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  8.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.0909 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.496 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.296E+004
      Log Koc:  4.724 

 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 = 0.973 (BCF = 9.407)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+014  hours   (4.774E+012 days)
    Half-Life from Model Lake :  1.25E+015  hours   (5.208E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       1.31e-007       0.95         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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