ChemSpider 2D Image | 2,2'-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]imino}diethanol | C22H29N5O3S

2,2'-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]imino}diethanol

  • Molecular FormulaC22H29N5O3S
  • Average mass443.562 Da
  • Monoisotopic mass443.199097 Da
  • ChemSpider ID3009951

More details:

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

2,2'-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]imino}diethanol [ACD/IUPAC Name]
2,2'-{[2,2-Dimethyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]imino}diethanol [German] [ACD/IUPAC Name]
2,2'-{[2,2-Diméthyl-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-yl]imino}diéthanol [French] [ACD/IUPAC Name]
2,2'-{[2,2-Dimethyl-5-(pyrrolidin-1-yl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]imino}diethanol
Ethanol, 2,2'-[[1,4-dihydro-2,2-dimethyl-5-(1-pyrrolidinyl)-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]imino]bis- [ACD/Index Name]
2,2'-((2,2-dimethyl-5-(pyrrolidin-1-yl)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl)azanediyl)diethanol
371125-14-3 [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: 719.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.4±3.0 kJ/mol
    Flash Point: 389.0±32.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.06
    ACD/KOC (pH 5.5): 226.85
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.98
    ACD/KOC (pH 7.4): 285.88
    Polar Surface Area: 123 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 323.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-017  (Modified Grain method)
    Subcooled liquid VP: 9.21E-015 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):  1.001
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5741.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -19.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1879
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6402  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2450
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7583
 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):  1.23E-012 Pa (9.21E-015 mm Hg)
  Log Koa (Koawin est  ): 21.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+006 
       Octanol/air (Koa) model:  1.12E+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 = 255.0925 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   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    :  117
      Log Koc:  2.068 

 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 = 0.547 (BCF = 3.52)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.955E+017  hours   (3.315E+016 days)
    Half-Life from Model Lake : 8.679E+018  hours   (3.616E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       8.36e-007       1.01         1000       
   Water     12.9            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 4.55e+003 hr

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