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ChemSpider 2D Image | JPC-211 | C17H27NO2

JPC-211

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID5424

More details:






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

1H-Inden-2-amine, 2,3-dihydro-5,6-dimethoxy-N,N-dipropyl- [ACD/Index Name]
5,6-Dimethoxy-N,N-dipropyl-2,3-dihydro-1H-indan-2-amine
5,6-Dimethoxy-N,N-dipropyl-2-indanamin [German] [ACD/IUPAC Name]
5,6-Dimethoxy-N,N-dipropyl-2-indanamine [ACD/IUPAC Name]
5,6-Diméthoxy-N,N-dipropyl-2-indanamine [French] [ACD/IUPAC Name]
5,6-dimethoxy-n,n-dipropylindan-2-amine
82668-33-5 [RN]
JPC-211
(5,6-dimethoxyindan-2-yl)dipropylamine
(5,6-dimethoxyindan-2-yl)-dipropyl-amine
More...

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

929J96FO8T [DBID]
Lopac-U-116 [DBID]
NCGC00016073-01 [DBID]
NCGC00025123-01 [DBID]
Tocris-1357 [DBID]
UNII:929J96FO8T [DBID]
UNII-929J96FO8T [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 117.9±16.5 °C
Index of Refraction: 1.527
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 12.59
ACD/KOC (pH 7.4): 73.76
Polar Surface Area: 22 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 269.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  103.2
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.9240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0654  (months      )
   Biowin4 (Primary Survey Model) :   3.1767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3093
   Biowin6 (MITI Non-Linear Model):   0.1171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4921
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 9.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.9111 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.37E+004
      Log Koc:  4.137 

 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 = 2.198 (BCF = 157.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.711E+004  hours   (1963 days)
    Half-Life from Model Lake : 5.141E+005  hours   (2.142E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0305          1.54         1000       
   Water     12.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  2.04            1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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