ChemSpider 2D Image | CHEMBRDG-BB 9071000 | C11H17NS

CHEMBRDG-BB 9071000

  • Molecular FormulaC11H17NS
  • Average mass195.324 Da
  • Monoisotopic mass195.108170 Da
  • ChemSpider ID808472

More details:






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

2-Thiophenemethanamine, N-cyclopentyl-3-methyl- [ACD/Index Name]
869942-91-6 [RN]
CHEMBRDG-BB 9071000
N-[(3-Methyl-2-thienyl)methyl]cyclopentanamin [German] [ACD/IUPAC Name]
N-[(3-Methyl-2-thienyl)methyl]cyclopentanamine [ACD/IUPAC Name]
N-[(3-Méthyl-2-thiényl)méthyl]cyclopentanamine [French] [ACD/IUPAC Name]
AC1LI9OW
AGN-PC-0JY5Y2
CTK5F7536
MFCD04481789 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41989650 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 291.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 130.3±23.2 °C
    Index of Refraction: 1.552
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 1.01
    ACD/KOC (pH 7.4): 9.31
    Polar Surface Area: 40 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 184.3±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) =  3.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  292.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  79.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000903  (Modified Grain method)
        Subcooled liquid VP: 0.00295 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):  338.1
           log Kow used: 3.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  870.16 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.864E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.68  (KowWin est)
      Log Kaw used:  -4.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.027
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8631
       Biowin2 (Non-Linear Model)     :   0.8724
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7171  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2579
       Biowin6 (MITI Non-Linear Model):   0.1036
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0028
     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):  0.393 Pa (0.00295 mm Hg)
      Log Koa (Koawin est  ): 8.027
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.63E-006 
           Octanol/air (Koa) model:  2.61E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000275 
           Mackay model           :  0.00061 
           Octanol/air (Koa) model:  0.00209 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.2194 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.042 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1146
          Log Koc:  3.059 
    
     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 = 2.135 (BCF = 136.3)
           log Kow used: 3.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      745.3  hours   (31.05 days)
        Half-Life from Model Lake :       8248  hours   (343.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.86  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.59  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0912          2.08         1000       
       Water     17.7            900          1000       
       Soil      80.3            1.8e+003     1000       
       Sediment  1.96            8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

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