ChemSpider 2D Image | Prenisteine | C8H15NO2S

Prenisteine

  • Molecular FormulaC8H15NO2S
  • Average mass189.275 Da
  • Monoisotopic mass189.082352 Da
  • ChemSpider ID4295950

More details:

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

2-Amino-3-prenylthiopropionic acid
Cysteine, S-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Prenisteine [INN]
S-(3-Methyl-2-buten-1-yl)cystein [German] [ACD/IUPAC Name]
S-(3-Methyl-2-buten-1-yl)cysteine [ACD/IUPAC Name]
S-(3-Méthyl-2-butén-1-yl)cystéine [French] [ACD/IUPAC Name]
1396966-61-2 [RN]
2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
2-Amino-3-prenylmercaptopropionic acid
3-((3-Methyl-2-butenyl)thio)-L-alanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.8±6.0 kJ/mol
Flash Point: 152.6±27.9 °C
Index of Refraction: 1.537
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 166.7±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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):  3656
       log Kow used: -1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5640.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.222E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -8.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.8884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4187
   Biowin6 (MITI Non-Linear Model):   0.2207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8536
 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):  0.0011 Pa (8.27E-006 mm Hg)
  Log Koa (Koawin est  ): 7.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  9.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0895 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.000743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2817 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.2
      Log Koc:  1.692 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+007  hours   (6.542E+005 days)
    Half-Life from Model Lake : 1.713E+008  hours   (7.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00138         0.471        1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 571 hr

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