ChemSpider 2D Image | N-[(3-Methyl-2-thienyl)methyl]cycloheptanamine | C13H21NS

N-[(3-Methyl-2-thienyl)methyl]cycloheptanamine

  • Molecular FormulaC13H21NS
  • Average mass223.378 Da
  • Monoisotopic mass223.139465 Da
  • ChemSpider ID3909768

More details:

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

2-Thiophenemethanamine, N-cycloheptyl-3-methyl- [ACD/Index Name]
Cycloheptyl-(3-methyl-thiophen-2-ylmethyl)-amine
N-[(3-Methyl-2-thienyl)methyl]cycloheptanamin [German] [ACD/IUPAC Name]
N-[(3-Methyl-2-thienyl)methyl]cycloheptanamine [ACD/IUPAC Name]
N-[(3-Méthyl-2-thiényl)méthyl]cycloheptanamine [French] [ACD/IUPAC Name]
880813-20-7 [RN]
AC1NGDO0
AGN-PC-0LG44W
AKOS000284421
AN-465/42886744
More...

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

ASN 12424441 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 327.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 152.1±23.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 68.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.09
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 4.91
    ACD/KOC (pH 7.4): 27.42
    Polar Surface Area: 40 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 39.5±5.0 dyne/cm
    Molar Volume: 217.1±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000567 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):  35.02
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.88 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 :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.736E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8497
   Biowin2 (Non-Linear Model)     :   0.8211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2139
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2372
 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):  0.0756 Pa (0.000567 mm Hg)
  Log Koa (Koawin est  ): 8.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-005 
       Octanol/air (Koa) model:  0.000142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9067 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3898
      Log Koc:  3.591 

 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 = 2.891 (BCF = 777.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      452.6  hours   (18.86 days)
    Half-Life from Model Lake :       5063  hours   (210.9 days)

 Removal In Wastewater Treatment:
    Total removal:              64.12  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.51  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0711          1.86         1000       
   Water     14.3            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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