Found 37 results

Search term: MF = 'C_{22}H_{32}N_{2}S'
ChemSpider 2D Image | 1-(Adamantan-1-ylmethyl)-3-(4-sec-butylphenyl)thiourea | C22H32N2S

1-(Adamantan-1-ylmethyl)-3-(4-sec-butylphenyl)thiourea

  • Molecular FormulaC22H32N2S
  • Average mass356.568 Da
  • Monoisotopic mass356.228607 Da
  • ChemSpider ID13050398

More details:

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

1-(Adamantan-1-ylmethyl)-3-(4-sec-butylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethyl)-3-(4-sec-butylphenyl)thiourea [ACD/IUPAC Name]
1-(Adamantan-1-ylméthyl)-3-(4-sec-butylphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[4-(1-methylpropyl)phenyl]-N'-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
[(adamantanylmethyl)amino]{[4-(methylpropyl)phenyl]amino}methane-1-thione
1-(1-adamantylmethyl)-3-(4-butan-2-ylphenyl)thiourea
1-[4-(butan-2-yl)phenyl]-3-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)thiourea
1-Adamantan-1-ylmethyl-3-(4-sec-butyl-phenyl)-thiourea
N-(1-adamantylmethyl)-N'-(4-sec-butylphenyl)thiourea

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 459.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.9±26.8 °C
    Index of Refraction: 1.615
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17752.21
    ACD/KOC (pH 5.5): 38300.19
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17752.05
    ACD/KOC (pH 7.4): 38299.86
    Polar Surface Area: 56 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 316.0±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  0.07052
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.982E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -4.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6587
   Biowin2 (Non-Linear Model)     :   0.3753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0700  (months      )
   Biowin4 (Primary Survey Model) :   3.3167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1240
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2380
 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):  8.56E-005 Pa (6.42E-007 mm Hg)
  Log Koa (Koawin est  ): 11.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.0693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.559 
       Mackay model           :  0.737 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1955 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+005
      Log Koc:  5.029 

 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 = 4.630 (BCF = 4.271e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1537  hours   (64.06 days)
    Half-Life from Model Lake : 1.693E+004  hours   (705.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0168          1.73         1000       
   Water     1.6             1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.6e+003 hr

    Click to predict properties on the Chemicalize site


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