ChemSpider 2D Image | 1-[2-(1H-Benzimidazol-2-yl)ethyl]-3-phenylurea | C16H16N4O

1-[2-(1H-Benzimidazol-2-yl)ethyl]-3-phenylurea

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID591138

More details:






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

1-[2-(1H-Benzimidazol-2-yl)ethyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[2-(1H-Benzimidazol-2-yl)ethyl]-3-phenylurea [ACD/IUPAC Name]
1-[2-(1H-Benzimidazol-2-yl)éthyl]-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-phenyl- [ACD/Index Name]
[(2-benzimidazol-2-ylethyl)amino]-N-benzamide
1-[2-(1H-Benzoimidazol-2-yl)-ethyl]-3-phenyl-urea
3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-phenylurea
300820-98-8 [RN]
C16H16N4O
N-(2-benzimidazol-2-ylethyl)(phenylamino)carboxamide
More...

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

BAS 00568116 [DBID]
MLS000106359 [DBID]
SMR000103328 [DBID]
TimTec1_005216 [DBID]
ZINC00042728 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.5±27.9 °C
Index of Refraction: 1.709
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 17.55
ACD/KOC (pH 5.5): 202.35
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.69
ACD/KOC (pH 7.4): 549.83
Polar Surface Area: 70 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 214.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-009 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):  93.64
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.305E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.8028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0542
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0996
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  760 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9715 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2074
      Log Koc:  3.317 

 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 = 1.312 (BCF = 20.51)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.044E+011  hours   (1.268E+010 days)
    Half-Life from Model Lake : 3.321E+012  hours   (1.384E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.32e-005       1.85         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement