ChemSpider 2D Image | Cymserine | C23H29N3O2

Cymserine

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID8083499

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-Cymserine
(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl (4-isopropylphenyl)carbamate [ACD/IUPAC Name]
(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl [4-(propan-2-yl)phenyl]carbamate
(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl-(4-isopropylphenyl)carbamat [German] [ACD/IUPAC Name]
(4-Isopropylphényl)carbamate de (3aS,8aR)-1,3a,8-triméthyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yle [French] [ACD/IUPAC Name]
145209-39-8 [RN]
Carbamic acid, N-[4-(1-methylethyl)phenyl]-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl ester [ACD/Index Name]
Cymserine [Wiki]
(4-isopropyl-phenyl)-carbamic acid (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl ester
4-ISOPROPYLPHENSERINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 4.29
ACD/KOC (pH 5.5): 19.95
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 218.62
ACD/KOC (pH 7.4): 1016.74
Polar Surface Area: 45 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 324.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  40.82
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.823E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1066
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6959  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4668
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9299
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 12.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 465.5413 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.542 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.444E+004
      Log Koc:  4.927 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.033E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.298  days   
  Kb Half-Life at pH 7:     132.979  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.79E+007  hours   (2.412E+006 days)
    Half-Life from Model Lake : 6.316E+008  hours   (2.632E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000173        0.541        1000       
   Water     4.84            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.557           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

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