ChemSpider 2D Image | Diethyl-(4-phenothiazin-10-yl-but-2-ynyl)-amine | C20H22N2S

Diethyl-(4-phenothiazin-10-yl-but-2-ynyl)-amine

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID1636908

More details:

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

2-Butyn-1-amine, N,N-diethyl-4-(10H-phenothiazin-10-yl)- [ACD/Index Name]
Diethyl-(4-phenothiazin-10-yl-but-2-ynyl)-amine
N,N-Diethyl-4-(10H-phenothiazin-10-yl)-2-butin-1-amin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-(10H-phenothiazin-10-yl)-2-butyn-1-amine [ACD/IUPAC Name]
N,N-Diéthyl-4-(10H-phénothiazin-10-yl)-2-butyn-1-amine [French] [ACD/IUPAC Name]
N,N-diethyl-4-(10H-phenothiazin-10-yl)but-2-yn-1-amine
17248-81-6 [RN]
AC1M3LX3
AGN-PC-0KD6L0
diethyl[4-(10H-phenothiazin-10-yl)but-2-yn-1-yl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/08803036 [DBID]
BAS 03391796 [DBID]
ChemDiv3_003647 [DBID]
EU-0046239 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 463.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.9±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 12.62
    ACD/KOC (pH 5.5): 38.52
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 600.58
    ACD/KOC (pH 7.4): 1833.88
    Polar Surface Area: 32 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 283.8±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-006 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):  0.2056
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -8.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1835
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9770  (months      )
   Biowin4 (Primary Survey Model) :   2.8065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1323
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 13.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0949 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.996 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.366E+005
      Log Koc:  5.374 

 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 = 3.395 (BCF = 2484)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+007  hours   (6.034E+005 days)
    Half-Life from Model Lake :  1.58E+008  hours   (6.583E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000445        0.833        1000       
   Water     4.87            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.91e+003 hr

    Click to predict properties on the Chemicalize site


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