ChemSpider 2D Image | mesocarb | C18H18N4O2

mesocarb

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID64942

More details:






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

1,2,3-Oxadiazolium, 5-[[hydroxy(phenylamino)methylene]amino]-3-(1-methyl-2-phenylethyl)-, inner salt [ACD/Index Name]
mesocarb [INN]
MESOCARB, (R)-
MESOCARB, (S)-
N-Phenyl-N'-[3-(1-phenyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-yl]carbamimidat [German] [ACD/IUPAC Name]
N-Phenyl-N'-[3-(1-phenyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-yl]carbamimidate [ACD/IUPAC Name]
N-Phényl-N'-[3-(1-phényl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-yl]carbamimidate [French] [ACD/IUPAC Name]
UMT8MP2NDU
UNII:UMT8MP2NDU
178936-15-7 [RN]
More...

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

3865 [DBID]
8ENF8N640T [DBID]
BRN 5773701 [DBID]
MLS000556315 [DBID]
SMR000147632 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 77 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  497.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.49E-012  (Modified Grain method)
        Subcooled liquid VP: 2.22E-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):  83.02
           log Kow used: 2.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1453.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.29E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.276E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.38  (KowWin est)
      Log Kaw used:  -11.871  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.251
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6707
       Biowin2 (Non-Linear Model)     :   0.6649
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4232
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4223
     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):  2.96E-008 Pa (2.22E-010 mm Hg)
      Log Koa (Koawin est  ): 14.251
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  101 
           Octanol/air (Koa) model:  43.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.7333 E-12 cm3/molecule-sec
          Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.303 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2890
          Log Koc:  3.461 
    
     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 = 1.132 (BCF = 13.57)
           log Kow used: 2.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   3.2E+010  hours   (1.333E+009 days)
        Half-Life from Model Lake : 3.491E+011  hours   (1.455E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.80  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.70  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       0.00153         4.61         1000       
       Water     17.4            900          1000       
       Soil      82.5            1.8e+003     1000       
       Sediment  0.115           8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement