ChemSpider 2D Image | CHEMBRDG-BB 9071693 | C11H17NS

CHEMBRDG-BB 9071693

  • Molecular FormulaC11H17NS
  • Average mass195.324 Da
  • Monoisotopic mass195.108170 Da
  • ChemSpider ID3911133

More details:






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

3-Thiophenemethanamine, N-cyclohexyl- [ACD/Index Name]
892592-33-5 [RN]
CHEMBRDG-BB 9071693
N-(3-Thienylmethyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-(3-Thienylmethyl)cyclohexanamine [ACD/IUPAC Name]
N-(3-Thiénylméthyl)cyclohexanamine [French] [ACD/IUPAC Name]
MFCD07411585 [MDL number]
N-(3-thienylmethyl)cyclohexanamine hydrochloride
N-(thiophen-3-ylmethyl)cyclohexanamine
N-[(thiophen-3-yl)methyl]cyclohexanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369069 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 294.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 131.8±20.4 °C
    Index of Refraction: 1.550
    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: 3.26
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.01
    Polar Surface Area: 40 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 40.4±5.0 dyne/cm
    Molar Volume: 184.7±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) =  3.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  293.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  74.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000938  (Modified Grain method)
        Subcooled liquid VP: 0.00274 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):  377.6
           log Kow used: 3.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1361.8 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 :   1.33E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.384E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.63  (KowWin est)
      Log Kaw used:  -4.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.895
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8084
       Biowin2 (Non-Linear Model)     :   0.7933
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2444
       Biowin6 (MITI Non-Linear Model):   0.1083
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1591
     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):  0.365 Pa (0.00274 mm Hg)
      Log Koa (Koawin est  ): 7.895
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.21E-006 
           Octanol/air (Koa) model:  1.93E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000297 
           Mackay model           :  0.000657 
           Octanol/air (Koa) model:  0.00154 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 129.7278 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.989 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000477 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1278
          Log Koc:  3.107 
    
     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 = 2.091 (BCF = 123.4)
           log Kow used: 3.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      616.7  hours   (25.69 days)
        Half-Life from Model Lake :       6844  hours   (285.2 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.40  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.13  percent
        Total to Air:                0.06  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.198           1.98         1000       
       Water     24.4            360          1000       
       Soil      74              720          1000       
       Sediment  1.41            3.24e+003    0          
         Persistence Time: 467 hr
    
    
    
    
                        

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