ChemSpider 2D Image | MFCD01032174 | C17H19ClN4O2S

MFCD01032174

  • Molecular FormulaC17H19ClN4O2S
  • Average mass378.876 Da
  • Monoisotopic mass378.091736 Da
  • ChemSpider ID2365788

More details:

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

1H-Purine-2,6-dione, 8-[(2-chloroethyl)thio]-3,7-dihydro-3-methyl-7-(3-phenylpropyl)- [ACD/Index Name]
8-[(2-Chlorethyl)sulfanyl]-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2-Chloroethyl)sulfanyl]-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2-Chloroéthyl)sulfanyl]-3-méthyl-7-(3-phénylpropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD01032174
368889-21-8 [RN]
8-(2-Chloro-ethylsulfanyl)-3-methyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
8-(2-CL-ETHYLSULFANYL)-3-METHYL-7-(3-PHENYL-PROPYL)-3,7-DIHYDRO-PURINE-2,6-DIONE
8-[(2-chloroethyl)sulfanyl]-3-methyl-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
More...

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

AG-690/11451148 [DBID]
BAS 00553123 [DBID]
ZINC02057300 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 515.64
    ACD/KOC (pH 5.5): 3041.49
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 511.14
    ACD/KOC (pH 7.4): 3014.92
    Polar Surface Area: 93 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 269.2±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-016  (Modified Grain method)
    Subcooled liquid VP: 6.32E-013 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):  0.5675
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21776 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Benzyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.323E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6385
   Biowin2 (Non-Linear Model)     :   0.1361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1359  (months      )
   Biowin4 (Primary Survey Model) :   3.1369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2305
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4651
 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):  8.43E-011 Pa (6.32E-013 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+004 
       Octanol/air (Koa) model:  6.3E+003 
   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 =  49.1726 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1191
      Log Koc:  3.076 

 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 = 2.782 (BCF = 605.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.606E+010  hours   (1.503E+009 days)
    Half-Life from Model Lake : 3.934E+011  hours   (1.639E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0775          5.22         1000       
   Water     10.2            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  10.5            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement