ChemSpider 2D Image | 1-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-3-ethylurea | C11H13N5O2

1-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-3-ethylurea

  • Molecular FormulaC11H13N5O2
  • Average mass247.253 Da
  • Monoisotopic mass247.106918 Da
  • ChemSpider ID2161274

More details:

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

1-[(E)-Amino(1,3-benzoxazol-2-ylamino)methylene]-3-ethylurea
1-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-3-ethylharnstoff [German] [ACD/IUPAC Name]
1-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-3-ethylurea [ACD/IUPAC Name]
1-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-3-éthylurée [French] [ACD/IUPAC Name]
Urea, N-[(1E)-amino(2-benzoxazolylamino)methylene]-N'-ethyl-
Urea, N-[amino(2-benzoxazolylimino)methyl]-N'-ethyl- [ACD/Index Name]
(1E)-1-[AMINO-(1,3-BENZOXAZOL-2-YLAMINO)METHYLIDENE]-3-ETHYLUREA
(2E)-3-amino-3-(benzoxazol-2-ylamino)-N-ethyl-2-azaprop-2-enamide
1-[(E)-amino(1,3-benzoxazol-2-ylamino)methylidene]-3-ethylurea
1-[AMINO-(1,3-BENZOXAZOL-2-YLAMINO)METHYLIDENE]-3-ETHYLUREA
More...

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

EU-0011579 [DBID]
ZINC04187662 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 64.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 110.45
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.99
    ACD/KOC (pH 7.4): 109.87
    Polar Surface Area: 106 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 171.2±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  3536
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -16.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.3770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 16.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  3.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8695 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8853
      Log Koc:  3.947 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+015  hours   (7.566E+013 days)
    Half-Life from Model Lake : 1.981E+016  hours   (8.254E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.2e-011        6.96         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


    Advertisement