ChemSpider 2D Image | 10,10-Dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine | C11H11N5OS

10,10-Dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine

  • Molecular FormulaC11H11N5OS
  • Average mass261.303 Da
  • Monoisotopic mass261.068420 Da
  • ChemSpider ID572128

More details:

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

10,10-Dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
10,10-Dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
10,10-Diméthyl-10,11-dihydro-8H-pyrano[4',3':4,5]thiéno[3,2-e]tétrazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
8H-Pyrano[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine, 10,11-dihydro-10,10-dimethyl- [ACD/Index Name]
303966-17-8 [RN]
9,9-Dimethyl-9,10-dihydro-7H-8-oxa-6-thia-1,2,3,3a,5-pentaaza-cyclopenta[c]fluorene

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

MLS000071414 [DBID]
SMR000039062 [DBID]
ZINC04339028 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.878
    Molar Refractivity: 68.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 93 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 75.2±7.0 dyne/cm
    Molar Volume: 149.9±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  156.7
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7968e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.467E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1465
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0985
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1391
 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):  0.000667 Pa (5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6234 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.9
      Log Koc:  2.988 

 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 = 0.207 (BCF = 1.611)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+009  hours   (4.406E+007 days)
    Half-Life from Model Lake : 1.154E+010  hours   (4.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.35e-005       7.87         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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