ChemSpider 2D Image | RS 57639 | C25H31ClN2O5

RS 57639

  • Molecular FormulaC25H31ClN2O5
  • Average mass474.977 Da
  • Monoisotopic mass474.192139 Da
  • ChemSpider ID4470906

More details:

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

{1-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)propyl]-4-piperidinyl}methyl 4-amino-5-chloro-2-methoxybenzoate [ACD/IUPAC Name]
{1-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)propyl]-4-piperidinyl}methyl-4-amino-5-chlor-2-methoxybenzoat [German] [ACD/IUPAC Name]
4-Amino-5-chloro-2-méthoxybenzoate de {1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-pipéridinyl}méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-5-chloro-2-methoxy-, [1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-piperidinyl]methyl ester [ACD/Index Name]
RS 57639
[3H]RS 57639
[1-[3-(2,3-dihydro-1,4-benzodioxin-7-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
651029-09-3 [RN]
RS57639
RS-57639
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 643.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.9±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 8.55
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 52.06
ACD/KOC (pH 7.4): 216.63
Polar Surface Area: 83 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 382.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.14E-010 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):  1.95
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.352E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -12.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0315
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1512
 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):  5.52E-008 Pa (4.14E-010 mm Hg)
  Log Koa (Koawin est  ): 17.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.3 
       Octanol/air (Koa) model:  5.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 507.3733 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.178 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1991
      Log Koc:  3.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.807  years  
  Kb Half-Life at pH 7:      28.067  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.666 (BCF = 463.1)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.965E+011  hours   (2.069E+010 days)
    Half-Life from Model Lake : 5.416E+012  hours   (2.257E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       1.46e-005       0.43         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.11            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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