ChemSpider 2D Image | N-{[1-(Adamantan-1-yl)ethyl]carbamothioyl}-4-isopropoxybenzamide | C23H32N2O2S

N-{[1-(Adamantan-1-yl)ethyl]carbamothioyl}-4-isopropoxybenzamide

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID3103641

More details:






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

Benzamide, 4-(1-methylethoxy)-N-[thioxo[(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)amino]methyl]- [ACD/Index Name]
N-{[1-(Adamantan-1-yl)ethyl]carbamothioyl}-4-isopropoxybenzamid [German] [ACD/IUPAC Name]
N-{[1-(Adamantan-1-yl)ethyl]carbamothioyl}-4-isopropoxybenzamide [ACD/IUPAC Name]
N-{[1-(Adamantan-1-yl)éthyl]carbamothioyl}-4-isopropoxybenzamide [French] [ACD/IUPAC Name]
1-(1-Adamantan-1-yl-ethyl)-3-(4-isopropoxy-benzoyl)-thiourea
4-(1-methylethoxy)-N-[(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)carbamothioyl]benzamide
4-(propan-2-yloxy)-N-{[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]carbamothioyl}benzamide
445420-09-7 [RN]
AC1MYBE6
AGN-PC-0L1HUU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41168676 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.593
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1747.08
    ACD/KOC (pH 5.5): 7284.86
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1721.99
    ACD/KOC (pH 7.4): 7180.25
    Polar Surface Area: 82 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 342.3±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) =  6.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
        Subcooled liquid VP: 3.23E-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):  0.006504
           log Kow used: 6.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0004967 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.49E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.653E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.64  (KowWin est)
      Log Kaw used:  -8.736  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.376
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9251
       Biowin2 (Non-Linear Model)     :   0.9619
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9353  (months      )
       Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1250
       Biowin6 (MITI Non-Linear Model):   0.0151
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0097
     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):  4.31E-007 Pa (3.23E-009 mm Hg)
      Log Koa (Koawin est  ): 15.376
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.97 
           Octanol/air (Koa) model:  583 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 141.9389 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.904 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.381E+004
          Log Koc:  4.642 
    
     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 = 4.412 (BCF = 2.58e+004)
           log Kow used: 6.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.61E+007  hours   (1.087E+006 days)
        Half-Life from Model Lake : 2.847E+008  hours   (1.186E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.60  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.82  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       0.0124          1.81         1000       
       Water     1.69            1.44e+003    1000       
       Soil      36              2.88e+003    1000       
       Sediment  62.3            1.3e+004     0          
         Persistence Time: 4.84e+003 hr
    
    
    
    
                        

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