ChemSpider 2D Image | Dixyrazine | C24H33N3O2S

Dixyrazine

  • Molecular FormulaC24H33N3O2S
  • Average mass427.603 Da
  • Monoisotopic mass427.229340 Da
  • ChemSpider ID16265

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

1-[2-(2-Hydroxyethoxy)ethyl]-4-[2-methyl-3-(10-phenothiazinyl)propyl]piperazine
10-[2-Methyl-3-(4-hydroxyethoxyethyl-1-piperazinyl)propyl]phenothiazine
2-(2-{4-[2-Methyl-3-(10H-phenothiazin-10-yl)propyl]-1-piperazinyl}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{4-[2-Methyl-3-(10H-phenothiazin-10-yl)propyl]-1-piperazinyl}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{4-[2-Méthyl-3-(10H-phénothiazin-10-yl)propyl]-1-pipérazinyl}éthoxy)éthanol [French] [ACD/IUPAC Name]
2-(2-{4-[2-Methyl-3-(10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethoxy)ethanol
2-[2-[4-[2-Methyl-3-(10H-phenothiazin-10-yl)propyl]-1-piperazinyl]ethoxy]ethanol
219-591-3 [EINECS]
2470-73-7 [RN]
7H368W3AYC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0768050 [DBID]
NSC169095 [DBID]
UCB 3412 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.6±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 5.55
ACD/KOC (pH 5.5): 33.90
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 219.09
ACD/KOC (pH 7.4): 1337.14
Polar Surface Area: 64 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 366.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-014  (Modified Grain method)
    Subcooled liquid VP: 8.34E-012 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):  2.406
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1728.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -17.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2604
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4865  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2610
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8459
 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):  1.11E-009 Pa (8.34E-012 mm Hg)
  Log Koa (Koawin est  ): 20.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+003 
       Octanol/air (Koa) model:  8.45E+007 
   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 = 427.8002 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.002 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    :  1.076E+004
      Log Koc:  4.032 

 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 = 1.202 (BCF = 15.93)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.35E+015  hours   (3.479E+014 days)
    Half-Life from Model Lake : 9.109E+016  hours   (3.795E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       4.48e-008       0.6          1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr




                    

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