InChI=1/C21H26N2O2S/c1-5-23(6-2)13-14-26-21-15-9-7-8-10-16(15)22-20-18(25-4)12-11-17(24-3)19(20)21/h7-12H,5-6,13-14H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	321623
Empirical Formula:	C₂₁H₂₆N₂O₂S
Molecular Weight:	370.5083
Nominal Mass:	370 Da
Average Mass:	370.5083 Da
Monoisotopic Mass:	370.171498 Da

Systematic Name:

2-[(1,4-dimethoxyacridin-9-yl)sulfanyl]-N,N-diethylethanamine

SMILES:

S(c1c3c(nc2c1c(OC)ccc2OC)cccc3)CCN(CC)CC Copy

InChI:

InChI=1/C21H26N2O2S/c1-5-23(6-2)13-14-26-21-15-9-7-8-10-16(15)22-20-18(25-4)12-11-17(24-3)19(20)21/h7-12H,5-6,13-14H2,1-4H3 Copy

InChIKey:

JZXAAMBURSYXLD-UHFFFAOYAB

Std. InChI:

InChI=1S/C21H26N2O2S/c1-5-23(6-2)13-14-26-21-15-9-7-8-10-16(15)22-20-18(25-4)12-11-17(24-3)19(20)21/h7-12H,5-6,13-14H2,1-4H3 Copy

Std. InChIKey:

JZXAAMBURSYXLD-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.68	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	59.89 Å²
Index of Refraction:	1.635	Molar Refractivity:	112.07 cm³
Molar Volume:	312.7 cm³	Polarizability:	44.42 10^-24cm³
Surface Tension:	53.3 dyne/cm	Density:	1.18 g/cm³
Flash Point:	279.1 °C	Enthalpy of Vaporization:	81.49 kJ/mol
Boiling Point:	537.9 °C at 760 mmHg	Vapour Pressure:	1.22E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-008 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):  0.3162
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-015  atm-m3/mole
   Group Method:   6.89E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6297
   Biowin2 (Non-Linear Model)     :   0.5053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0093  (months      )
   Biowin4 (Primary Survey Model) :   3.1794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6696
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 17.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  4.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.0110 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.249 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.395E+005
      Log Koc:  5.732 

 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 = 2.966 (BCF = 924)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.636E+008  hours   (6.815E+006 days)
    Half-Life from Model Lake : 1.784E+009  hours   (7.435E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.000953        0.842        1000       
   Water     7.16            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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