ChemSpider 2D Image | 5-{[4-(Allyloxy)-3-chloro-5-methoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one | C18H18ClN3O3

5-{[4-(Allyloxy)-3-chloro-5-methoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC18H18ClN3O3
  • Average mass359.807 Da
  • Monoisotopic mass359.103668 Da
  • ChemSpider ID3344900

More details:






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

2H-Benzimidazol-2-one, 5-[[[3-chloro-5-methoxy-4-(2-propen-1-yloxy)phenyl]methyl]amino]-1,3-dihydro- [ACD/Index Name]
5-{[4-(Allyloxy)-3-chlor-5-methoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-{[4-(Allyloxy)-3-chloro-5-methoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-{[4-(Allyloxy)-3-chloro-5-méthoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-benzimidazol-2-one, 5-[[[3-chloro-5-methoxy-4-(2-propenyloxy)phenyl]methyl]amino]-1,3-dihydro-
5-(4-Allyloxy-3-chloro-5-methoxy-benzylamino)-1,3-dihydro-benzoimidazol-2-one
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
5-[(4-allyloxy-3-chloro-5-methoxy-benzyl)amino]-1,3-dihydrobenzimidazol-2-one
5-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
724448-87-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000704657 [DBID]
SMR000231931 [DBID]
ZINC06274889 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.0±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 383.75
ACD/KOC (pH 5.5): 2339.90
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.73
ACD/KOC (pH 7.4): 2790.97
Polar Surface Area: 72 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 275.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  81.06
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -14.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.8161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1056  (months      )
   Biowin4 (Primary Survey Model) :   3.3608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2742
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  3.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.0039 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.185000 E-17 cm3/molecule-sec
      Half-Life =     0.524 Days (at 7E11 mol/cm3)
      Half-Life =     12.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.366E+004
      Log Koc:  4.135 

 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 = 0.944 (BCF = 8.799)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.025E+012  hours   (2.094E+011 days)
    Half-Life from Model Lake : 5.482E+013  hours   (2.284E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.1e-007        0.949        1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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