ChemSpider 2D Image | N'-[7-(1,3-Benzothiazol-2-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1,2-ethanediamine | C19H22N6S

N'-[7-(1,3-Benzothiazol-2-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1,2-ethanediamine

  • Molecular FormulaC19H22N6S
  • Average mass366.483 Da
  • Monoisotopic mass366.162659 Da
  • ChemSpider ID17487025

More details:

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

1,2-Ethanediamine, N2-[7-(2-benzothiazolyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N1,N1-dimethyl- [ACD/Index Name]
N'-[7-(1,3-Benzothiazol-2-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-[7-(1,3-Benzothiazol-2-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[7-(1,3-Benzothiazol-2-yl)-5,6-diméthyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
929823-18-7 [RN]
AGN-PC-00Z1P2
AKOS005553996
MCULE-8448214020
MolPort-000-854-601
N'-(7-Benzothiazol-2-yl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-ethane-1,2-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.4±32.9 °C
    Index of Refraction: 1.704
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.57
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 5.65
    ACD/KOC (pH 7.4): 36.18
    Polar Surface Area: 87 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 275.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-011  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  5.119
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2504.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-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:  -20.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2434
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8498  (months      )
   Biowin4 (Primary Survey Model) :   2.7855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3970
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8444
 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):  4.76E-007 Pa (3.57E-009 mm Hg)
  Log Koa (Koawin est  ): 23.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3 
       Octanol/air (Koa) model:  1.87E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.1696 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.540 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.905E+005
      Log Koc:  5.839 

 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 = 1.898 (BCF = 78.98)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.489E+019  hours   (6.202E+017 days)
    Half-Life from Model Lake : 1.624E+020  hours   (6.766E+018 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       1.38e-013       0.885        1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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