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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