ChemSpider 2D Image | N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-2,2-dimethylpropanamide | C13H16N4O2

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

  • Molecular FormulaC13H16N4O2
  • Average mass260.292 Da
  • Monoisotopic mass260.127319 Da
  • ChemSpider ID2149672

More details:

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

N-[(E)-Amino(1,3-benzoxazol-2-ylamino)methylene]-2,2-dimethylpropanamide
N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(1E)-amino(2-benzoxazolylamino)methylene]-2,2-dimethyl-
Propanamide, N-[amino(2-benzoxazolylimino)methyl]-2,2-dimethyl- [ACD/Index Name]
(NE)-N-[AMINO-(1,3-BENZOXAZOL-2-YLAMINO)METHYLIDENE]-2,2-DIMETHYLPROPANAMIDE
351224-46-9 [RN]
AC1MFOFA
AGN-PC-0KMB86
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13092008 [DBID]
ZINC04104256 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 70.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.30
    ACD/KOC (pH 5.5): 209.74
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.29
    ACD/KOC (pH 7.4): 209.69
    Polar Surface Area: 94 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 202.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.06E-007 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):  622.5
       log Kow used: 0.25 (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 :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.5697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1661
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6865
 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):  0.000107 Pa (8.06E-007 mm Hg)
  Log Koa (Koawin est  ): 15.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.502 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9641 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+004
      Log Koc:  4.274 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.557E+013  hours   (3.149E+012 days)
    Half-Life from Model Lake : 8.244E+014  hours   (3.435E+013 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       4.09e-010       6.76         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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