ChemSpider 2D Image | N,N-Dimethyl-2-(1-methyl-1H-pyrido[4,3,2-mn][1,3]thiazolo[5,4-b]acridin-9-yl)ethanamine | C21H20N4S

N,N-Dimethyl-2-(1-methyl-1H-pyrido[4,3,2-mn][1,3]thiazolo[5,4-b]acridin-9-yl)ethanamine

  • Molecular FormulaC21H20N4S
  • Average mass360.475 Da
  • Monoisotopic mass360.140869 Da
  • ChemSpider ID115661

More details:

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

1H-Pyrido[4,3,2-mn]thiazolo[5,4-b]acridine-9-ethanamine, N,N,1-trimethyl- [ACD/Index Name]
N,N-Dimethyl-2-(1-methyl-1H-pyrido[4,3,2-mn][1,3]thiazolo[5,4-b]acridin-9-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(1-methyl-1H-pyrido[4,3,2-mn][1,3]thiazolo[5,4-b]acridin-9-yl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(1-méthyl-1H-pyrido[4,3,2-mn][1,3]thiazolo[5,4-b]acridin-9-yl)éthanamine [French] [ACD/IUPAC Name]
115141-47-4 [RN]
1H-Pyrido(4,3,2-mn)thiazolo(5,4-b)acridine-9-ethanamine, N,N,1-trimethyl-
dercitin
Dercitine
N,N,1-Trimethyl-1H-pyrido(4,3,2-mn)thiazolo(5,4-b)acridine-9-ethanamine

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

BRN 4886720 [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: 578.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±30.1 °C
Index of Refraction: 1.755
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 11.00
Polar Surface Area: 61 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 274.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-011  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  1.923
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.830E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -15.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4372
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9809  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4815
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2723
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 19.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  2.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0641 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.339E+006
      Log Koc:  6.727 

 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 = 2.314 (BCF = 206)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.79E+013  hours   (2.412E+012 days)
    Half-Life from Model Lake : 6.316E+014  hours   (2.632E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       8.46e-009       1.17         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement