ChemSpider 2D Image | shermilamine B | C21H18N4O2S

shermilamine B

  • Molecular FormulaC21H18N4O2S
  • Average mass390.458 Da
  • Monoisotopic mass390.115051 Da
  • ChemSpider ID8084087

More details:

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

Acetamide, N-[2-(8,11,12,13-tetrahydro-12-oxopyrido[4,3,2-mn][1,4]thiazino[3,2-b]acridin-9-yl)ethyl]- [ACD/Index Name]
debromoshermilamine
debromoshermilamine A
N-[2-(12-Oxo-8,11,12,13-tetrahydropyrido[4,3,2-mn][1,4]thiazino[3,2-b]acridin-9-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(12-Oxo-8,11,12,13-tetrahydropyrido[4,3,2-mn][1,4]thiazino[3,2-b]acridin-9-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(12-Oxo-8,11,12,13-tétrahydropyrido[4,3,2-mn][1,4]thiazino[3,2-b]acridin-9-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
shermilamine B
122271-41-4 [RN]
N-[2-(12-Oxo-8,11,12,13-tetrahydro-10-thia-1,8,13-triaza-benzo[fg]naphthacen-9-yl)-ethyl]-acetamide
N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 773.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 421.3±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.01
ACD/KOC (pH 5.5): 513.92
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.03
ACD/KOC (pH 7.4): 514.08
Polar Surface Area: 108 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 282.3±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-017  (Modified Grain method)
    Subcooled liquid VP: 1.39E-013 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):  0.9935
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.918E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -19.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.8201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2908
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4454
 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):  1.85E-011 Pa (1.39E-013 mm Hg)
  Log Koa (Koawin est  ): 22.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+005 
       Octanol/air (Koa) model:  1.06E+010 
   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 = 321.6233 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.945 Min
   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    :  2.226E+005
      Log Koc:  5.348 

 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 = 1.498 (BCF = 31.48)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+018  hours   (1.199E+017 days)
    Half-Life from Model Lake :  3.14E+019  hours   (1.308E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       3.2e-008        0.798        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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