ChemSpider 2D Image | N-Ethyl-1-(4-isothiocyanato-2-thienyl)cyclohexanamine | C13H18N2S2

N-Ethyl-1-(4-isothiocyanato-2-thienyl)cyclohexanamine

  • Molecular FormulaC13H18N2S2
  • Average mass266.425 Da
  • Monoisotopic mass266.091125 Da
  • ChemSpider ID166906

More details:






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

Cyclohexanamine, N-ethyl-1-(4-isothiocyanato-2-thienyl)- [ACD/Index Name]
N-Ethyl-1-(4-isothiocyanato-2-thienyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-(4-isothiocyanato-2-thienyl)cyclohexanamine [ACD/IUPAC Name]
N-Éthyl-1-(4-isothiocyanato-2-thiényl)cyclohexanamine [French] [ACD/IUPAC Name]
136811-74-0 [RN]
Itce-1,2,4
N-Ethyl-1-(2-(4-isothiocyanothienyl))cyclohexylamine
N-ETHYL-1-(4-ISOTHIOCYANATOTHIOPHEN-2-YL)CYCLOHEXAN-1-AMINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 200.9±27.3 °C
Index of Refraction: 1.630
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 5.35
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 25.19
ACD/KOC (pH 7.4): 124.18
Polar Surface Area: 85 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 222.0±7.0 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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-006  (Modified Grain method)
    Subcooled liquid VP: 3.79E-005 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):  4.627
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiocyanates
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.227E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5906
   Biowin2 (Non-Linear Model)     :   0.1998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1853
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1654
 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):  0.00505 Pa (3.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  0.00619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1357 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  983.7
      Log Koc:  2.993 

 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 = 3.470 (BCF = 2950)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3749  hours   (156.2 days)
    Half-Life from Model Lake : 4.104E+004  hours   (1710 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0678          2.79         1000       
   Water     7.83            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  42.9            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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