ChemSpider 2D Image | Methallenestril | C18H22O3

Methallenestril

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID10154

More details:






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

2,2-dimethyl-3-[6-(methyloxy)naphthalen-2-yl]pentanoic acid
2-Naphthalenepropanoic acid, β-ethyl-6-methoxy-α,α-dimethyl- [ACD/Index Name]
3-(6-Methoxy-2-naphthyl)-2,2-dimethylpentanoic acid [ACD/IUPAC Name]
3-(6-Methoxy-2-naphthyl)-2,2-dimethylpentansäure [German] [ACD/IUPAC Name]
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
Acide 3-(6-méthoxy-2-naphtyl)-2,2-diméthylpentanoïque [French] [ACD/IUPAC Name]
b-(6-Methoxy-2-naphthyl)-a,a-dimethylvaleric Acid
b-Ethyl-6-methoxy-a,a-dimethyl-2-naphthalenepropionic Acid
Metalenestrilo [Spanish] [INN]
Methallenestril [INN] [Wiki]
More...

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

C07621 [DBID]
HSDB 3358 [DBID]
NCIOpen2_003939 [DBID]
NSC74235 [DBID]
NSC81398 [DBID]
NSC81399 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 154.7±15.3 °C
Index of Refraction: 1.572
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 157.00
ACD/KOC (pH 5.5): 812.96
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 13.37
Polar Surface Area: 47 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 258.3±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-007  (Modified Grain method)
    MP  (exp database):  139.5 deg C
    Subcooled liquid VP: 3.68E-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):  1.042
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95924 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.294E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.6654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.1986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0796
 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):  0.000491 Pa (3.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6612 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3095
      Log Koc:  3.491 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.436E+005  hours   (3.932E+004 days)
    Half-Life from Model Lake : 1.029E+007  hours   (4.289E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00593         2.16         1000       
   Water     6.67            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  29.9            8.1e+003     0          
     Persistence Time: 2.42e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form