ChemSpider 2D Image | 2-(3-Bromophenyl)-7-isopropyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol | C18H20BrN3OS

2-(3-Bromophenyl)-7-isopropyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

  • Molecular FormulaC18H20BrN3OS
  • Average mass406.340 Da
  • Monoisotopic mass405.051025 Da
  • ChemSpider ID2991591

More details:

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

2-(3-Bromophenyl)-7-isopropyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
2-(3-Bromophenyl)-7-isopropyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(3-Bromophényl)-7-isopropyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(3-Bromphenyl)-7-isopropyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one, 2-(3-bromophenyl)-2,3,5,6,7,8-hexahydro-7-(1-methylethyl)- [ACD/Index Name]
pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol, 2-(3-bromophenyl)-1,2,5,6,7,8-hexahydro-7-(1-methylethyl)-
2-(3-bromophenyl)-7-(propan-2-yl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
2-(3-Bromo-phenyl)-7-isopropyl-1,2,5,6,7,8-hexahydro-9-thia-1,3,7-triaza-fluoren-4-ol
2-(3-bromophenyl)-7-propan-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
688039-42-1 [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: 627.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.6±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 20.31
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 95.78
    ACD/KOC (pH 7.4): 753.60
    Polar Surface Area: 73 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 284.7±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  3.688
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -12.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2696
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5642
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0072
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 16.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  4.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.3678 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.036 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.424E+004
      Log Koc:  4.153 

 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 = 1.897 (BCF = 78.83)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+011  hours   (1.513E+010 days)
    Half-Life from Model Lake : 3.962E+012  hours   (1.651E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       5.9e-006        0.668        1000       
   Water     5.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.36e+003 hr

    Click to predict properties on the Chemicalize site


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