ChemSpider 2D Image | 1-(Diethylamino)-3-(10H-phenothiazin-10-yl)-2-propanol | C19H24N2OS

1-(Diethylamino)-3-(10H-phenothiazin-10-yl)-2-propanol

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID2171561

More details:






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

1-(Diethylamino)-3-(10H-phenothiazin-10-yl)-2-propanol [ACD/IUPAC Name]
1-(Diethylamino)-3-(10H-phenothiazin-10-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(Diéthylamino)-3-(10H-phénothiazin-10-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(diethylamino)-3-(10H-phenothiazin-10-yl)propan-2-ol
10H-Phenothiazine-10-ethanol, α-[(diethylamino)methyl]- [ACD/Index Name]
(2S)-1-(diethylamino)-3-phenothiazin-10-ylpropan-2-ol
1-(diethylamino)-3-phenothiazin-10-ylpropan-2-ol
94437-16-8 [RN]
AC1MFOLL
AGN-PC-0JWO8H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128072 [DBID]
EU-0072190 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 470.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.6±20.4 °C
Index of Refraction: 1.617
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 6.05
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 11.75
ACD/KOC (pH 7.4): 50.06
Polar Surface Area: 52 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 281.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  2.509
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3394
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1237  (months      )
   Biowin4 (Primary Survey Model) :   2.9273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0600
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1653
 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):  1.09E-006 Pa (8.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.5031 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.061 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6284
      Log Koc:  3.798 

 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 = 1.733 (BCF = 54.11)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+010  hours   (1.377E+009 days)
    Half-Life from Model Lake : 3.606E+011  hours   (1.503E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       2.04e-005       0.869        1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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