ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine | C24H26N4O2S

N-(4-Isopropoxybenzyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine

  • Molecular FormulaC24H26N4O2S
  • Average mass434.554 Da
  • Monoisotopic mass434.177643 Da
  • ChemSpider ID3051636

More details:

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

8H-Pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine, 7,10-dihydro-8,8-dimethyl-N-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-8,8-diméthyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(8,8-dimethyl(7,8-dihydro-10H-pyrano[4'',3''-3',2']pyridino[5',6'-5,4]thiopheno[2,3-e]pyrimidin-4-yl)){[4-(methylethoxy)phenyl]methyl}amine
(8,8-Dimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-yl)-(4-isopropoxy-benzyl)-amine
728028-64-6 [RN]
8,8-dimethyl-N-[4-(propan-2-yloxy)benzyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
AC1MY34J
AGN-PC-0L0LXK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3864/0164126 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2382.96
    ACD/KOC (pH 5.5): 8977.76
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2495.46
    ACD/KOC (pH 7.4): 9401.60
    Polar Surface Area: 97 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 340.7±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-012  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  0.04016
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.229E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -15.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1924
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6744
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4073
 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):  8.87E-008 Pa (6.65E-010 mm Hg)
  Log Koa (Koawin est  ): 19.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  3.98E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9025 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 Hrs
   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    :  5.755E+004
      Log Koc:  4.760 

 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 = 2.507 (BCF = 321.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.599E+013  hours   (2.333E+012 days)
    Half-Life from Model Lake : 6.108E+014  hours   (2.545E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       7.78e-008       4.29         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

    Click to predict properties on the Chemicalize site


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