ChemSpider 2D Image | 4-[(Adamantan-1-ylcarbonyl)amino]-3-methylphenyl thiocyanate | C19H22N2OS

4-[(Adamantan-1-ylcarbonyl)amino]-3-methylphenyl thiocyanate

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID509103

More details:

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

4-[(Adamantan-1-ylcarbonyl)amino]-3-methylphenyl thiocyanate [ACD/IUPAC Name]
4-[(Adamantan-1-ylcarbonyl)amino]-3-methylphenylthiocyanat [German] [ACD/IUPAC Name]
Thiocyanate de 4-[(adamantan-1-ylcarbonyl)amino]-3-méthylphényle [French] [ACD/IUPAC Name]
Thiocyanic acid, 3-methyl-4-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]phenyl ester [ACD/Index Name]
[4-(adamantane-1-carbonylamino)-3-methylphenyl] thiocyanate
3-methyl-4-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]phenyl thiocyanate
4-[(1-adamantylcarbonyl)amino]-3-methylphenyl thiocyanate
405277-55-6 [RN]
AC1LBNCQ
Adamantane-1-carboxylic acid (2-methyl-4-thiocyanato-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2492/0105978 [DBID]
AG-205/40649754 [DBID]
ZINC04381139 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.3±28.2 °C
Index of Refraction: 1.629
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1136.46
ACD/KOC (pH 5.5): 5355.06
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1136.46
ACD/KOC (pH 7.4): 5355.06
Polar Surface Area: 78 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 260.2±5.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  1.098
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6730
   Biowin2 (Non-Linear Model)     :   0.4796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1366  (months      )
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3258
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6783 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.594E+004
      Log Koc:  4.202 

 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 = 2.810 (BCF = 645.1)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.671E+007  hours   (3.613E+006 days)
    Half-Life from Model Lake : 9.459E+008  hours   (3.941E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00452         7.4          1000       
   Water     7.64            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.67            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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