ChemSpider 2D Image | 2-Hydrazino-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one | C18H21N5OS

2-Hydrazino-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC18H21N5OS
  • Average mass355.457 Da
  • Monoisotopic mass355.146667 Da
  • ChemSpider ID927207

More details:

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

2-Hydrazino-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-Hydrazino-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-Hydrazino-3-phényl-7-propyl-5,6,7,8-tétrahydropyrido[4',3':4,5]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one, 2-hydrazinyl-5,6,7,8-tetrahydro-3-phenyl-7-propyl- [ACD/Index Name]
2-hydrazinyl-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
2-hydrazinyl-3-phenyl-7-propyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one
331964-23-9 [RN]

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

BAS 00700073 [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: 566.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±32.9 °C
    Index of Refraction: 1.741
    Molar Refractivity: 99.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.06
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 11.37
    ACD/KOC (pH 7.4): 168.81
    Polar Surface Area: 102 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 61.9±7.0 dyne/cm
    Molar Volume: 247.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-009 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):  77.77
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6275e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -17.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7660
   Biowin2 (Non-Linear Model)     :   0.6912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0518  (months      )
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6279
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3423
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 19.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  4.52E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4916 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.35E+004
      Log Koc:  4.525 

 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 = 0.984 (BCF = 9.648)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.358E+015  hours   (2.233E+014 days)
    Half-Life from Model Lake : 5.846E+016  hours   (2.436E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       6.63e-010       1.35         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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