ChemSpider 2D Image | OPROMAZINE | C17H19ClN2OS

OPROMAZINE

  • Molecular FormulaC17H19ClN2OS
  • Average mass334.864 Da
  • Monoisotopic mass334.090668 Da
  • ChemSpider ID63592

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

10-(g-Dimethylaminopropyl)-3-chlorphenothiazine 9-Oxide
10H-Phenothiazine-10-propanamine, 2-chloro-N,N-dimethyl-, 5-oxide [ACD/Index Name]
10H-Phenothiazine-10-propanamine, 2-chloro-N,N-dimethyl-, 5-oxide (9CI)
1672-76-0 [RN]
2-Chloro-10-[3-(dimethylamino)propyl]phenothiazine 5-Oxide
2-Chloro-10-[3-(dimethylamino)propyl]phenothiazine-5-oxide
2-Chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine 5-Oxide
3-(2-Chlor-5-oxido-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Chloro-5-oxido-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(2-Chloro-5-oxido-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

016U10PN9N [DBID]
UNII:016U10PN9N [DBID]
AIDS109742 [DBID]
AIDS-109742 [DBID]
Ba 2835 [DBID]
BRN 0307255 [DBID]
NP 956 [DBID]
NSC 170990 [DBID]
NSC170990 [DBID]
NSC17470 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.8±30.1 °C
Index of Refraction: 1.687
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 15.93
Polar Surface Area: 43 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 246.7±5.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.04E-007 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):  79.32
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11066 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0662
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7764  (months      )
   Biowin4 (Primary Survey Model) :   2.6880  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2522
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0117
 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):  9.39E-005 Pa (7.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4781 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5389
      Log Koc:  3.731 

 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 = 1.997 (BCF = 99.4)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.957E+009  hours   (2.899E+008 days)
    Half-Life from Model Lake :  7.59E+010  hours   (3.162E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.91e-006       1.1          1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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