ChemSpider 2D Image | 1-[1-(Adamantan-1-yl)butyl]-3-(2,4-dimethoxyphenyl)thiourea | C23H34N2O2S

1-[1-(Adamantan-1-yl)butyl]-3-(2,4-dimethoxyphenyl)thiourea

  • Molecular FormulaC23H34N2O2S
  • Average mass402.593 Da
  • Monoisotopic mass402.234100 Da
  • ChemSpider ID2228329

More details:

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

1-[1-(Adamantan-1-yl)butyl]-3-(2,4-dimethoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)butyl]-3-(2,4-dimethoxyphenyl)thiourea [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)butyl]-3-(2,4-diméthoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,4-dimethoxyphenyl)-N'-(1-tricyclo[3.3.1.13,7]dec-1-ylbutyl)- [ACD/Index Name]
[(adamantanylbutyl)amino][(2,4-dimethoxyphenyl)amino]methane-1-thione
1-(1-Adamantan-1-yl-butyl)-3-(2,4-dimethoxy-phenyl)-thiourea
1-(2,4-dimethoxyphenyl)-3-[1-(tricyclo[3.3.1.13,7]dec-1-yl)butyl]thiourea
1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea
N-[1-(1-adamantyl)butyl]-N'-(2,4-dimethoxyphenyl)thiourea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5086.01
ACD/KOC (pH 5.5): 15653.69
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5085.77
ACD/KOC (pH 7.4): 15652.97
Polar Surface Area: 75 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 345.0±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 8.26E-008 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):  0.07856
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8459
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9269  (months      )
   Biowin4 (Primary Survey Model) :   3.4731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3289
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9506
 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):  1.1E-005 Pa (8.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  9.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.9926 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.526 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.456E+004
      Log Koc:  4.539 

 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 = 4.334 (BCF = 2.156e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.152E+005  hours   (2.147E+004 days)
    Half-Life from Model Lake : 5.621E+006  hours   (2.342E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.00777         0.817        1000       
   Water     1.87            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

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