ChemSpider 2D Image | daledalin | C19H24N2

daledalin

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID29403

More details:






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

1H-Indole-3-propanamine, 2,3-dihydro-N,3-dimethyl-1-phenyl- [ACD/Index Name]
2,3-Dihydro-N,3-dimethyl-1-phenyl-1H-indole-3-propanamine
22136-27-2 [RN]
2980
3-Methyl-3-(3-(methylamino)propyl)-1-phenylindoline
3-Methyl-3-(3-methylaminopropyl)-1-phenylindoline
daledalin [Wiki]
DALEDALIN, (R)-
DALEDALIN, (S)-
IT56261A5A
More...

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

UK 3557 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.0±24.0 °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: 145.9±13.9 °C
Index of Refraction: 1.566
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.18
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 7.25
Polar Surface Area: 15 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 271.6±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-005 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):  6.862
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5068
   Biowin2 (Non-Linear Model)     :   0.1181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.0499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1367
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2376
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.7800 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.042 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.333E+004
      Log Koc:  4.921 

 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 = 3.244 (BCF = 1753)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+005  hours   (5558 days)
    Half-Life from Model Lake : 1.455E+006  hours   (6.064E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0112          0.901        1000       
   Water     7.15            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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