Found 5482 results

Search term: MF = 'C_{16}H_{25}NO_{4}'

ChemSpider 2D Image | MFCD07366631 | C16H25NO4

MFCD07366631

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID14849249

More details:






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

1,3-Propanediol, 2-(6,7-diethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)- [ACD/Index Name]
2-(6,7-Diethoxy-1,2,3,4-tetrahydro-1-isochinolinyl)-1,3-propandiol [German] [ACD/IUPAC Name]
2-(6,7-Diéthoxy-1,2,3,4-tétrahydro-1-isoquinoléinyl)-1,3-propanediol [French] [ACD/IUPAC Name]
2-(6,7-Diethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)-1,3-propanediol [ACD/IUPAC Name]
2-(6,7-Diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol
2-(6,7-Diethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-propane-1,3-diol
MFCD07366631
98661-43-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.1±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.31
Polar Surface Area: 71 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 260.4±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 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):  1.313e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3967
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8095  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6979
   Biowin6 (MITI Non-Linear Model):   0.6546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0143
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  7.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.9243 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.42
      Log Koc:  1.497 

 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 = -0.443 (BCF = 0.3605)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.986E+010  hours   (3.328E+009 days)
    Half-Life from Model Lake : 8.712E+011  hours   (3.63E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.72e-005       1.45         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement