ChemSpider 2D Image | N-(1,3-Dihydronaphtho[1,2-c]furan-4-ylmethyl)-N-propyl-1-propanamine | C19H25NO

N-(1,3-Dihydronaphtho[1,2-c]furan-4-ylmethyl)-N-propyl-1-propanamine

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID1294600

More details:

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

N-(1,3-Dihydronaphtho[1,2-c]furan-4-ylmethyl)-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
N-(1,3-Dihydronaphtho[1,2-c]furan-4-ylmethyl)-N-propyl-1-propanamine [ACD/IUPAC Name]
N-(1,3-Dihydronaphtho[1,2-c]furan-4-ylmethyl)-N-propylpropan-1-amine
N-(1,3-Dihydronaphto[1,2-c]furan-4-ylméthyl)-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
Naphtho[1,2-c]furan-4-methanamine, 1,3-dihydro-N,N-dipropyl- [ACD/Index Name]
(1,3-dihydronaphtho[1,2-c]furan-4-ylmethyl)dipropylamine
354991-89-2 [RN]
AC1LUEOH
AGN-PC-0K74R2
CHEMBL1328280
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13095669 [DBID]
BIM-0038241.P001 [DBID]
CBMicro_038351 [DBID]
MLS000533438 [DBID]
SMR000140876 [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: 407.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 119.6±29.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 3.44
    ACD/KOC (pH 5.5): 12.81
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 106.60
    ACD/KOC (pH 7.4): 396.69
    Polar Surface Area: 12 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 266.3±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  17.95
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0600
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0504
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7533 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.014E+004
      Log Koc:  4.479 

 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 = 2.852 (BCF = 710.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+005  hours   (9709 days)
    Half-Life from Model Lake : 2.542E+006  hours   (1.059E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0182          1.17         1000       
   Water     11.7            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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