ChemSpider 2D Image | Talastine | C19H21N3O

Talastine

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID59065

More details:

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

1(2H)-Phthalazinone, 2-[2-(dimethylamino)ethyl]-4-(phenylmethyl)- [ACD/Index Name]
16188-61-7 [RN]
2-[2-(Dimethylamino)ethyl]-4-(phenylmethyl)-1(2H)-phthalazinone
4-Benzyl-2-(2-dimethylaminoethyl)-1(2H)-phthalazinon
4-Benzyl-2-[2-(diméthylamino)éthyl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-Benzyl-2-[2-(dimethylamino)ethyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-Benzyl-2-[2-(dimethylamino)ethyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one
4-Benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1(2H)-one
Talastina [Spanish]
More...

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

2402 [DBID]
49AB2PA48B [DBID]
HL 2186 [DBID]
UNII:49AB2PA48B [DBID]
UNII-49AB2PA48B [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: 466.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.23
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 35.07
Polar Surface Area: 36 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 274.7±7.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  6.425
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5787
   Biowin2 (Non-Linear Model)     :   0.2309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2122  (months      )
   Biowin4 (Primary Survey Model) :   3.0526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1693
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1084
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.8337 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.147E+004
      Log Koc:  4.854 

 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 = 2.219 (BCF = 165.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+009  hours   (1.273E+008 days)
    Half-Life from Model Lake : 3.333E+010  hours   (1.389E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       8.4e-006        2.36         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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