ChemSpider 2D Image | N-(2-Thienylmethyl)cyclopentanamine | C10H15NS

N-(2-Thienylmethyl)cyclopentanamine

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID834183

More details:






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

2-Thiophenemethanamine, N-cyclopentyl- [ACD/Index Name]
Cyclopentyl-thiophen-2-ylmethyl-amine
N-(2-Thienylmethyl)cyclopentanamin [German] [ACD/IUPAC Name]
N-(2-Thienylmethyl)cyclopentanamine [ACD/IUPAC Name]
N-(2-Thiénylméthyl)cyclopentanamine [French] [ACD/IUPAC Name]
[58924-50-8]
58924-50-8 [RN]
'58924-50-8
cyclopentyl(2-thienylmethyl)amine
cyclopentyl(thiophen-2-ylmethyl)amine
More...

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

MFCD03724762 [DBID]
BAS 05541897 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-26867]
    • Safety:

      20/21/22 Novochemy [NC-26867]
      20/21/36/37/39 Novochemy [NC-26867]
      GHS07; GHS09 Novochemy [NC-26867]
      H332; H403 Novochemy [NC-26867]
      IRRITANT Matrix Scientific 010838
      P309+P311; P211; P242 Novochemy [NC-26867]
      Warning Novochemy [NC-26867]
      Xn Novochemy [NC-26867]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.5±20.4 °C
Index of Refraction: 1.558
Molar Refractivity: 54.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.00
Polar Surface Area: 40 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 168.3±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00283  (Modified Grain method)
    Subcooled liquid VP: 0.00671 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):  1165
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2707.7 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 :   9.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.795E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -4.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2664
   Biowin6 (MITI Non-Linear Model):   0.1256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2791
 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):  0.895 Pa (0.00671 mm Hg)
  Log Koa (Koawin est  ): 7.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  8.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.000648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4535 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  693
      Log Koc:  2.841 

 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 = 1.713 (BCF = 51.65)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      790.5  hours   (32.94 days)
    Half-Life from Model Lake :       8737  hours   (364 days)

 Removal In Wastewater Treatment:
    Total removal:               7.01  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  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       0.223           2.2          1000       
   Water     25.2            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.538           3.24e+003    0          
     Persistence Time: 460 hr




                    

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