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Search term: MF = 'C_{22}H_{27}N_{7}O_{2}S'
ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amine | C22H27N7O2S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amine

  • Molecular FormulaC22H27N7O2S
  • Average mass453.560 Da
  • Monoisotopic mass453.194702 Da
  • ChemSpider ID1432175

More details:

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

N-[2-(3,4-Dimethoxyphenyl)ethyl]-8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-8-propyl-6,7,8,9-tétrahydropyrido[4',3':4,5]thiéno[3,2-e]tétrazolo[1,5-a]pyrimidin-5-amine [French] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7,8,9-tetrahydro-8-propyl- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-N-(8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5(1H)-ylidene)ethanamine
896820-42-1 [RN]

    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: 1.723
    Molar Refractivity: 124.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    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: 118 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 313.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  0.7099
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -18.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4658
   Biowin2 (Non-Linear Model)     :   0.1289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5412  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4625
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9785
 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):  7.12E-009 Pa (5.34E-011 mm Hg)
  Log Koa (Koawin est  ): 22.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  421 
       Octanol/air (Koa) model:  3E+009 
   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 = 294.1641 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.180 Min
   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    :  1.696E+006
      Log Koc:  6.229 

 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 = 2.183 (BCF = 152.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+017  hours   (4.723E+015 days)
    Half-Life from Model Lake : 1.237E+018  hours   (5.153E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       5.69e-010       0.873        1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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