Found 149 results

Search term: MF = 'C_{19}H_{31}NO_{6}'
ChemSpider 2D Image | ORG-25435 | C19H31NO6

ORG-25435

  • Molecular FormulaC19H31NO6
  • Average mass369.453 Da
  • Monoisotopic mass369.215149 Da
  • ChemSpider ID8061327

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[Bis(2-méthoxyéthyl)amino]butanoate de 2,6-diméthoxy-4-méthylphényle [French] [ACD/IUPAC Name]
(R)-2-[Bis-(2-methoxy-ethyl)-amino]-butyric acid 2,6-dimethoxy-4-methyl-phenyl ester
2,6-Dimethoxy-4-methylphenyl (2R)-2-[bis(2-methoxyethyl)amino]butanoate [ACD/IUPAC Name]
2,6-Dimethoxy-4-methylphenyl-(2R)-2-[bis(2-methoxyethyl)amino]butanoat [German] [ACD/IUPAC Name]
2-[Bis-(2-methoxy-ethyl)-amino]-butyric acid 2,6-dimethoxy-4-methyl-phenyl ester
256456-73-2 [RN]
Butanoic acid, 2-[bis(2-methoxyethyl)amino]-, 2,6-dimethoxy-4-methylphenyl ester, (2R)- [ACD/Index Name]
ORG-25435
VCW1NHW3OV
CHEMBL13254
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 436.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.9±28.7 °C
Index of Refraction: 1.494
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 163.74
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.20
ACD/KOC (pH 7.4): 243.72
Polar Surface Area: 66 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 343.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  1228
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2134.1 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 :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1643
   Biowin2 (Non-Linear Model)     :   0.1028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0597  (months      )
   Biowin4 (Primary Survey Model) :   3.3219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5217
   Biowin6 (MITI Non-Linear Model):   0.1962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2218
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  0.414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.4689 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.849 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.42
      Log Koc:  1.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.262E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.741  years  
  Kb Half-Life at pH 7:      17.410  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.736 (BCF = 5.445)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+009  hours   (4.466E+007 days)
    Half-Life from Model Lake : 1.169E+010  hours   (4.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.05e-005       0.728        1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement