ChemSpider 2D Image | 2-[2-({(2E,6E)-3,7-Dimethyl-9-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]-2,6-nonadien-1-yl}sulfonyl)ethyl]guanidine | C23H41N3O2S

2-[2-({(2E,6E)-3,7-Dimethyl-9-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]-2,6-nonadien-1-yl}sulfonyl)ethyl]guanidine

  • Molecular FormulaC23H41N3O2S
  • Average mass423.655 Da
  • Monoisotopic mass423.291962 Da
  • ChemSpider ID4943128

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[2-({(2E,6E)-3,7-Dimethyl-9-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]-2,6-nonadien-1-yl}sulfonyl)ethyl]guanidin [German] [ACD/IUPAC Name]
2-[2-({(2E,6E)-3,7-Dimethyl-9-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]-2,6-nonadien-1-yl}sulfonyl)ethyl]guanidine [ACD/IUPAC Name]
2-[2-({(2E,6E)-3,7-Diméthyl-9-[(1S,6R)-1,2,6-triméthyl-2-cyclohexén-1-yl]-2,6-nonadién-1-yl}sulfonyl)éthyl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[2-[[(2E,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]-2,6-nonadien-1-yl]sulfonyl]ethyl]- [ACD/Index Name]
96617-52-6 [RN]
Agd-C
agelasidine C
Guanidine, (2-((3,7-dimethyl-9-(1,2,6-trimethyl-2-cyclohexen-1-yl)-2,6-nonadienyl)sulfonyl)ethyl)-, (1S-(1α(2E,6E),6β))-
N''-{2-[(2E,6E)-3,7-DIMETHYL-9-[(1S,6R)-1,2,6-TRIMETHYLCYCLOHEX-2-EN-1-YL]NONA-2,6-DIENE-1-SULFONYL]ETHYL}GUANIDINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.2±32.9 °C
Index of Refraction: 1.533
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 61.50
ACD/KOC (pH 5.5): 179.34
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 61.91
ACD/KOC (pH 7.4): 180.54
Polar Surface Area: 107 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 393.7±7.0 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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-009 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):  0.0155
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8735 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -10.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3619
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0508  (months      )
   Biowin4 (Primary Survey Model) :   3.0831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0622
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1352
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.1938 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.253 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.446E+006
      Log Koc:  6.537 

 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 = 3.942 (BCF = 8749)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+009  hours   (8.086E+007 days)
    Half-Life from Model Lake : 2.117E+010  hours   (8.821E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.000275        0.213        1000       
   Water     2.39            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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