ChemSpider 2D Image | Cinanserin | C20H24N2OS

Cinanserin

  • Molecular FormulaC20H24N2OS
  • Average mass340.482 Da
  • Monoisotopic mass340.160919 Da
  • ChemSpider ID4584027
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(2-{[3-(Dimethylamino)propyl]sulfanyl}phenyl)-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2-{[3-(Dimethylamino)propyl]sulfanyl}phenyl)-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-(2-{[3-(Diméthylamino)propyl]sulfanyl}phényl)-3-phénylacrylamide [French] [ACD/IUPAC Name]
1166-34-3 [RN]
2185
2-Propenamide, N-[2-[[3-(dimethylamino)propyl]thio]phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
Cinanserin [INN] [Wiki]
Cinanserina [Spanish] [INN]
Cinanserine [French] [INN]
Cinanserinum [Latin]
More...

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

NSC125717 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 268.0±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.69
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 7.58
ACD/KOC (pH 7.4): 39.86
Polar Surface Area: 58 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 298.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 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):  10.55
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.752E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.6086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1597  (months      )
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6756
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 16.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  3.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3593 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.0193 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.917 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.177E+004
      Log Koc:  4.856 

 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 = 1.848 (BCF = 70.5)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.912E+011  hours   (1.213E+010 days)
    Half-Life from Model Lake : 3.177E+012  hours   (1.324E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.34e-006       1.74         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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