ChemSpider 2D Image | nolomirole | C19H27NO4

nolomirole

  • Molecular FormulaC19H27NO4
  • Average mass333.422 Da
  • Monoisotopic mass333.194000 Da
  • ChemSpider ID187439

More details:

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

6-(Methylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diyl bis(2-methylpropanoate) [ACD/IUPAC Name]
6-(Methylamino)-5,6,7,8-tetrahydronaphthalin-1,2-diyl-bis(2-methylpropanoat) [German] [ACD/IUPAC Name]
6EMF80C55F
90060-42-7 [RN]
Bis(2-méthylpropanoate) de 6-(méthylamino)-5,6,7,8-tétrahydronaphtalène-1,2-diyle [French] [ACD/IUPAC Name]
nolomirol [Spanish] [INN]
nolomirole [INN]
nolomirole [French] [INN]
nolomirolum [Latin] [INN]
Propanoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-(methylamino)-1,2-naphthalenediyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7554 [DBID]
CHF-1025 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.530
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 7.73
Polar Surface Area: 65 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 298.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.79E-005 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):  50.46
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.878E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -6.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0910
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7672  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4257
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1599
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.0014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 390.7672 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.708 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.844971 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2222
      Log Koc:  3.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.054E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.103  days   
  Kb Half-Life at pH 7:       2.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.182 (BCF = 152.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.55E+004  hours   (1896 days)
    Half-Life from Model Lake : 4.965E+005  hours   (2.069E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00616         0.0607       1000       
   Water     24.3            360          1000       
   Soil      74              720          1000       
   Sediment  1.77            3.24e+003    0          
     Persistence Time: 470 hr

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