ChemSpider 2D Image | S-[(2E,6E)-farnesyl]-L-cysteine methyl ester | C19H33NO2S

S-[(2E,6E)-farnesyl]-L-cysteine methyl ester

  • Molecular FormulaC19H33NO2S
  • Average mass339.536 Da
  • Monoisotopic mass339.223206 Da
  • ChemSpider ID4943650

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

130062-64-5 [RN]
L-Cysteine, S-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, methyl ester
L-Cysteine, S-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-, methyl ester [ACD/Index Name]
Methyl S-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-L-cysteinate [ACD/IUPAC Name]
Methyl-S-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-L-cysteinat [German] [ACD/IUPAC Name]
S-[(2E,6E)-3,7,11-Triméthyl-2,6,10-dodécatrién-1-yl]-L-cystéinate de méthyle [French] [ACD/IUPAC Name]
S-[(2E,6E)-farnesyl]-L-cysteine methyl ester
125741-64-2 [RN]
FARNESYL CYSTEINE METHYL ESTER
Farnesylcysteine methyl ester
More...

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

P409G2H90A [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.511
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1021.46
ACD/KOC (pH 5.5): 2969.46
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5841.35
ACD/KOC (pH 7.4): 16981.34
Polar Surface Area: 78 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 343.9±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.8041
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7599 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 :   3.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -4.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3455
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5569
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 10.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.8823 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.692 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.246E+004
      Log Koc:  4.966 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.770 (BCF = 5890)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3586  hours   (149.4 days)
    Half-Life from Model Lake : 3.928E+004  hours   (1636 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.00363         0.169        1000       
   Water     5.08            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  56.1            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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