ChemSpider 2D Image | 1-(5-Chloro-2-thienyl)cyclohexanamine | C10H14ClNS

1-(5-Chloro-2-thienyl)cyclohexanamine

  • Molecular FormulaC10H14ClNS
  • Average mass215.743 Da
  • Monoisotopic mass215.053543 Da
  • ChemSpider ID717064

More details:

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

1-(5-Chlor-2-thienyl)cyclohexanamin [German] [ACD/IUPAC Name]
1-(5-Chloro-2-thienyl)cyclohexanamine [ACD/IUPAC Name]
1-(5-Chloro-2-thiényl)cyclohexanamine [French] [ACD/IUPAC Name]
Cyclohexanamine, 1-(5-chloro-2-thienyl)- [ACD/Index Name]
1-(5-chlorothiophen-2-yl)cyclohexan-1-amine
1-(5-chlorothiophen-2-yl)cyclohexanamine
924867-39-0 [RN]
MFCD04037523

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

AP-836/41220446 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.6±26.5 °C
Index of Refraction: 1.575
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 8.34
ACD/KOC (pH 7.4): 82.82
Polar Surface Area: 54 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 178.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000279  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  224.5
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -4.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4323
   Biowin2 (Non-Linear Model)     :   0.0639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2925
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5141
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 8.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  7.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.00627 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1078 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1263
      Log Koc:  3.101 

 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 = 2.200 (BCF = 158.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1921  hours   (80.04 days)
    Half-Life from Model Lake : 2.108E+004  hours   (878.3 days)

 Removal In Wastewater Treatment:
    Total removal:              20.78  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           7.11         1000       
   Water     17.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.34            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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