ChemSpider 2D Image | N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cycloheptanamine | C20H27NO2S

N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cycloheptanamine

  • Molecular FormulaC20H27NO2S
  • Average mass345.499 Da
  • Monoisotopic mass345.176239 Da
  • ChemSpider ID2268079

More details:

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

Cycloheptanamine, N-[[3-methoxy-4-(2-thienylmethoxy)phenyl]methyl]- [ACD/Index Name]
N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cycloheptanamin [German] [ACD/IUPAC Name]
N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cycloheptanamine [ACD/IUPAC Name]
N-[3-Méthoxy-4-(2-thiénylméthoxy)benzyl]cycloheptanamine [French] [ACD/IUPAC Name]
Cycloheptyl-[3-methoxy-4-(thiophen-2-ylmethoxy)-benzyl]-amine
N-[3-methoxy-4-(thiophen-2-ylmethoxy)benzyl]cycloheptanamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 7.97
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 18.08
ACD/KOC (pH 7.4): 69.18
Polar Surface Area: 59 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 304.6±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 6.76E-007 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):  1.435
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9145 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 :   4.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.671E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -7.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0219
 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):  9.01E-005 Pa (6.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.8889 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.905E+004
      Log Koc:  4.691 

 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 = 3.511 (BCF = 3244)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+006  hours   (9.124E+004 days)
    Half-Life from Model Lake : 2.389E+007  hours   (9.953E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00541         1.4          1000       
   Water     5.9             900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  35.6            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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