ChemSpider 2D Image | aminopromazine | C19H25N3S

aminopromazine

  • Molecular FormulaC19H25N3S
  • Average mass327.487 Da
  • Monoisotopic mass327.176910 Da
  • ChemSpider ID18278

More details:

Featured data source
The Merck Index Online

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

1,2-Propanediamine, N,N,N',N'-tetramethyl-3-(10H-phenothiazin-10-yl)-
1,2-Propanediamine, N1,N1,N2,N2-tetramethyl-3-(10H-phenothiazin-10-yl)- [ACD/Index Name]
10-(2,3-Bis(dimethylamino)propyl)phenothiazine
10-[2,3-Bis(dimethylamino)propyl]phenothiazine
200-378-9 [EINECS]
58-37-7 [RN]
aminopromazina [Spanish] [INN]
aminopromazine [INN]
aminopromazine [French] [INN]
AMINOPROMAZINE, (R)-
More...

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

704 [DBID]
RP 3828 [DBID]
35L6OE577K [DBID]
5EGP6C33ZB [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2498 (estimated with error: 89) NIST Spectra mainlib_246943, replib_379447, replib_23862

    • Retention Index (Normal Alkane):

      2434 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 58377; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2414.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 58377; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW HMDS; Data type: Normal alkane RI; Authors: de Leenheer, A., Gas-liquid chromatography of phenothiazine derivatives and related compounds, J. Chromatogr., 77, 1973, 339-350.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 14.19
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 191.62
ACD/KOC (pH 7.4): 818.99
Polar Surface Area: 35 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 291.6±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) =  3.69
    Log Kow (Exper. database match) =  4.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-008  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  0.5755
       log Kow used: 4.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (exp database)
  Log Kaw used:  -10.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0241
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5112  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4011
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5841
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 15.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  1.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.7385 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.056 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.195E+004
      Log Koc:  4.857 

 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 = 2.965 (BCF = 923)
       log Kow used: 4.76 (expkow database)

 Volatilization from Water:
    Henry LC:  2.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.29E+009  hours   (1.787E+008 days)
    Half-Life from Model Lake :  4.68E+010  hours   (1.95E+009 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       5.01e-007       0.702        1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

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