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Search term: C19H25N3S (Found by molecular formula)
ChemSpider 2D Image | N,N-Dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydro-4-quinazolinyl)sulfanyl]-1-propanamine | C19H25N3S

N,N-Dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydro-4-quinazolinyl)sulfanyl]-1-propanamine

  • Molecular FormulaC19H25N3S
  • Average mass327.487 Da
  • Monoisotopic mass327.176910 Da
  • ChemSpider ID1433494

More details:

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

1-Propanamine, N,N-dimethyl-3-[(5,6,7,8-tetrahydro-2-phenyl-4-quinazolinyl)thio]- [ACD/Index Name]
N,N-Dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydro-4-chinazolinyl)sulfanyl]-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydro-4-quinazolinyl)sulfanyl]-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-[(2-phényl-5,6,7,8-tétrahydro-4-quinazolinyl)sulfanyl]-1-propanamine [French] [ACD/IUPAC Name]
847339-51-9 [RN]
N,N-dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]propan-1-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 402.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 197.0±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 98.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 1.83
    ACD/KOC (pH 5.5): 7.35
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 20.81
    ACD/KOC (pH 7.4): 83.52
    Polar Surface Area: 54 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 283.4±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-009  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  5.492
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.873E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6238
   Biowin2 (Non-Linear Model)     :   0.2867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0930  (months      )
   Biowin4 (Primary Survey Model) :   2.9551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2288
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0625
 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):  6.2E-005 Pa (4.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  2.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8970 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.823E+005
      Log Koc:  5.261 

 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 = 3.083 (BCF = 1210)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.045E+006  hours   (2.102E+005 days)
    Half-Life from Model Lake : 5.504E+007  hours   (2.293E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00271         2.42         1000       
   Water     6.65            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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