ChemSpider 2D Image | C-(4,5,6-trimethoxyindan-1-yl)methanamine | C13H19NO3

C-(4,5,6-trimethoxyindan-1-yl)methanamine

  • Molecular FormulaC13H19NO3
  • Average mass237.295 Da
  • Monoisotopic mass237.136490 Da
  • ChemSpider ID21376014

More details:






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

1-(4,5,6-Trimethoxy-2,3-dihydro-1H-inden-1-yl)methanamin [German] [ACD/IUPAC Name]
1-(4,5,6-Trimethoxy-2,3-dihydro-1H-inden-1-yl)methanamine [ACD/IUPAC Name]
1-(4,5,6-Triméthoxy-2,3-dihydro-1H-indén-1-yl)méthanamine [French] [ACD/IUPAC Name]
1H-Indene-1-methanamine, 2,3-dihydro-4,5,6-trimethoxy- [ACD/Index Name]
C-(4,5,6-trimethoxyindan-1-yl)methanamine
(±)-(2,3-dihydro-4,5,6-trimethoxy-1H-inden-1-yl)aminomethane
(4,5,6-TRIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-YL)METHANAMINE
890309-51-0 [RN]
890309-57-6 [RN]
890309-58-7 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 355.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 174.9±21.6 °C
Index of Refraction: 1.532
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 215.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000278 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):  9973
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2935
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.5844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9161
 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):  0.0371 Pa (0.000278 mm Hg)
  Log Koa (Koawin est  ): 10.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-005 
       Octanol/air (Koa) model:  0.00276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00291 
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.6908 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4033
      Log Koc:  3.606 

 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 = 0.610 (BCF = 4.074)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.983E+004  hours   (2076 days)
    Half-Life from Model Lake : 5.437E+005  hours   (2.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0523          1.08         1000       
   Water     34.7            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 829 hr




                    

Click to predict properties on the Chemicalize site






Advertisement