ChemSpider 2D Image | JMB-249 | C16H25NO

JMB-249

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID151329

More details:

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

2-Naphthalenol, 6-(dipropylamino)-5,6,7,8-tetrahydro- [ACD/Index Name]
5LPO09W6WA
6-(Dipropylamino)-5,6,7,8-tétrahydro-2-naphtalénol [French] [ACD/IUPAC Name]
6-(Dipropylamino)-5,6,7,8-tetrahydro-2-naphthalenol [ACD/IUPAC Name]
6-(Dipropylamino)-5,6,7,8-tetrahydro-2-naphthalinol [German] [ACD/IUPAC Name]
75017-01-5 [RN]
JMB-249
UNII:5LPO09W6WA
6-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol
6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-2-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 383.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 178.5±26.5 °C
Index of Refraction: 1.552
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 26.00
Polar Surface Area: 23 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 239.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-007  (Modified Grain method)
    Subcooled liquid VP: 2.01E-006 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):  8.982
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5832
   Biowin2 (Non-Linear Model)     :   0.1667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.1162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7024
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 9.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.8967 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.791 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1452
      Log Koc:  3.162 

 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 = 2.397 (BCF = 249.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+004  hours   (913.6 days)
    Half-Life from Model Lake : 2.393E+005  hours   (9972 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0251          0.619        1000       
   Water     16.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  4.11            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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