ChemSpider 2D Image | Prosultiamine | C15H24N4O2S2

Prosultiamine

  • Molecular FormulaC15H24N4O2S2
  • Average mass356.507 Da
  • Monoisotopic mass356.134064 Da
  • ChemSpider ID4511078
  • Double-bond stereo - Double-bond stereo


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

2-(2-Methyl-4-aminopyrimidin-5-yl)methylformamido-5-hydroxy-2-penten-3-yl Propyl Disulfide
200-436-3 [EINECS]
213-547-7 [EINECS]
59-58-5 [RN]
Aneurimec
DTPT
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(1E)-4-hydroxy-1-methyl-2-(propyldithio)-1-buten-1-yl]- [ACD/Index Name]
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[(2E)-5-hydroxy-3-(propyldisulfanyl)-2-penten-2-yl]formamid [German] [ACD/IUPAC Name]
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[(2E)-5-hydroxy-3-(propyldisulfanyl)-2-penten-2-yl]formamide [ACD/IUPAC Name]
N-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-N-[(2E)-5-hydroxy-3-(propyldisulfanyl)-2-pentén-2-yl]formamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1275 [DBID]
NSC 23893 [DBID]
NSC23893 [DBID]
NSC677470 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 20.71
ACD/KOC (pH 5.5): 255.15
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.20
ACD/KOC (pH 7.4): 470.67
Polar Surface Area: 143 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 282.5±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-012  (Modified Grain method)
    MP  (exp database):  128.5 dec deg C
    Subcooled liquid VP: 2E-011 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):  149.9
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.789E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -17.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7676
   Biowin2 (Non-Linear Model)     :   0.6048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0259
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4066
 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):  2.67E-009 Pa (2E-011 mm Hg)
  Log Koa (Koawin est  ): 19.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  1.67E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.6926 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.88
      Log Koc:  1.777 

 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 = 0.072 (BCF = 1.18)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.335E+016  hours   (1.806E+015 days)
    Half-Life from Model Lake : 4.729E+017  hours   (1.971E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.25e-009       0.641        1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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