ChemSpider 2D Image | Cetiedil | C20H31NO2S

Cetiedil

  • Molecular FormulaC20H31NO2S
  • Average mass349.531 Da
  • Monoisotopic mass349.207550 Da
  • ChemSpider ID59759

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Featured data source



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

14176-10-4 [RN]
2-(1-Azepanyl)ethyl cyclohexyl(3-thienyl)acetate [ACD/IUPAC Name]
2-(1-Azepanyl)ethyl-cyclohexyl(3-thienyl)acetat [German] [ACD/IUPAC Name]
2-(Azepan-1-yl)ethyl cyclohexyl(3-thienyl)acetate
2-(azepan-1-yl)ethyl cyclohexyl(thiophen-3-yl)acetate
238-028-2 [EINECS]
3171
3-Thiopheneacetic acid, α-cyclohexyl-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester [ACD/Index Name]
a-Cyclohexyl-3-thiopheneacetic Acid 2-(Hexahydro-1H-azepin-1-yl)ethyl Ester
a-Cyclohexyl-a-(3-thienyl)acetic Acid 2-Hexamethyleneiminoethyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

621RT200TO [DBID]
UNII:621RT200TO [DBID]
54MI8E0XOK [DBID]
BRN 1591408 [DBID]
C13786 [DBID]
NCI60_021536 [DBID]
PX7G10863R [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.2±24.6 °C
Index of Refraction: 1.540
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 22.55
ACD/KOC (pH 5.5): 56.12
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1018.41
ACD/KOC (pH 7.4): 2533.82
Polar Surface Area: 58 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 319.3±3.0 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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  0.3643
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5039 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6047
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2373  (months      )
   Biowin4 (Primary Survey Model) :   3.2159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.1187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6633
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5670 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.735E+005
      Log Koc:  5.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.842  years  
  Kb Half-Life at pH 7:      18.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.026 (BCF = 1.061e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.555E+004  hours   (2731 days)
    Half-Life from Model Lake : 7.152E+005  hours   (2.98E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0157          1.84         1000       
   Water     2.48            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 4.27e+003 hr




                    

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