ChemSpider 2D Image | netrin | C20H31NO2

netrin

  • Molecular FormulaC20H31NO2
  • Average mass317.466 Da
  • Monoisotopic mass317.235474 Da
  • ChemSpider ID107781

More details:

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

1-(3',4'-Dimethylphenyl)-1-cyclopentanecarboxylic Acid 2-Diethylaminoethyl Ester
1-(3,4-Diméthylphényl)cyclopentanecarboxylate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
1950-31-8 [RN]
2-(Diethylamino)ethyl 1-(3,4-dimethylphenyl)cyclopentanecarboxylate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-1-(3,4-dimethylphenyl)cyclopentancarboxylat [German] [ACD/IUPAC Name]
2-Diethylaminoethyl 1-(3',4'-Dimethylphenyl)-1-cyclopentanecarboxylate
561-79-5 [RN]
Cyclopentanecarboxylic acid, 1-(3,4-dimethylphenyl)-, 2-(diethylamino)ethyl ester [ACD/Index Name]
Metcaraphen
netrin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00LX015OW8 [DBID]
BRN 3404664 [DBID]
G 3012 [DBID]
UNII:00LX015OW8 [DBID]
UNII-00LX015OW8 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 424.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 128.0±16.3 °C
Index of Refraction: 1.522
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 13.55
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 65.00
ACD/KOC (pH 7.4): 209.95
Polar Surface Area: 30 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 311.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  1.643
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1364 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 :   2.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -5.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4907
   Biowin2 (Non-Linear Model)     :   0.4472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0212  (months      )
   Biowin4 (Primary Survey Model) :   3.0402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4791
   Biowin6 (MITI Non-Linear Model):   0.2776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9662
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8659 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.409E+004
      Log Koc:  4.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.719E-002  L/mol-sec
  Kb Half-Life at pH 8:     119.394  days   
  Kb Half-Life at pH 7:       3.269  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.609 (BCF = 4062)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+004  hours   (1586 days)
    Half-Life from Model Lake : 4.155E+005  hours   (1.731E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.0242          2.25         1000       
   Water     4.5             1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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