ChemSpider 2D Image | Rds-127 | C17H27NO2

Rds-127

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID118214

More details:






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

1H-Inden-2-amine, 2,3-dihydro-4,7-dimethoxy-N,N-dipropyl- [ACD/Index Name]
4,7-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
4,7-Dimethoxy-N,N-dipropyl-2-indanamin [German] [ACD/IUPAC Name]
4,7-Dimethoxy-N,N-dipropyl-2-indanamine [ACD/IUPAC Name]
4,7-Diméthoxy-N,N-dipropyl-2-indanamine [French] [ACD/IUPAC Name]
82668-32-4 [RN]
Rds-127 [Wiki]
(4,7-Dimethoxy-indan-2-yl)-dipropyl-amine
2-N,N-Di-n-propylamino-4,7-dimethoxyindan

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

Rds 127 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 409.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 135.5±17.3 °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: 4.38
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.84
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 15.34
ACD/KOC (pH 7.4): 85.74
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) =  4.28

 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):  37.37
       log Kow used: 4.28 (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]:  1.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.352
      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  ): 10.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.00552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.306 

 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    :  1.399E+004
      Log Koc:  4.146 

 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 = 2.596 (BCF = 394)
       log Kow used: 4.28 (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:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0288          1.54         1000       
   Water     11.3            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  6.64            1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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