ChemSpider 2D Image | 1,3-Dimethyl-8-[(2-thienylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione | C12H13N5O2S

1,3-Dimethyl-8-[(2-thienylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC12H13N5O2S
  • Average mass291.329 Da
  • Monoisotopic mass291.079010 Da
  • ChemSpider ID1232661

More details:






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

1,3-Dimethyl-8-[(2-thienylmethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-[(2-thienylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-[(2-thiénylméthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-dimethyl-8-[(thien-2-ylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(2-thienylmethyl)amino]- [ACD/Index Name]
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
1,3-dimethyl-8-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
1,3-Dimethyl-8-[(thiophen-2-ylmethyl)-amino]-3,7-dihydro-purine-2,6-dione
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD06240466

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

ZINC01409284 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 550.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.5±32.9 °C
Index of Refraction: 1.715
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.38
ACD/KOC (pH 5.5): 210.16
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.32
ACD/KOC (pH 7.4): 209.17
Polar Surface Area: 110 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 81.1±3.0 dyne/cm
Molar Volume: 192.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 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):  1830
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3751
   Biowin2 (Non-Linear Model)     :   0.0459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3425
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1055
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  1.13E+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 =  70.4820 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.821 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    :  30.06
      Log Koc:  1.478 

 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 = 0.091 (BCF = 1.233)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+013  hours   (7.292E+011 days)
    Half-Life from Model Lake : 1.909E+014  hours   (7.955E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.04e-006       3.64         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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