ChemSpider 2D Image | RS 39604 | C16H23ClN2O3

RS 39604

  • Molecular FormulaC16H23ClN2O3
  • Average mass326.818 Da
  • Monoisotopic mass326.139709 Da
  • ChemSpider ID158803

More details:

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

3-(1-Piperidinyl)propyl 4-amino-5-chloro-2-methoxybenzoate [ACD/IUPAC Name]
3-(1-Piperidinyl)propyl-4-amino-5-chlor-2-methoxybenzoat [German] [ACD/IUPAC Name]
3-(piperidin-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
4-Amino-5-chloro-2-méthoxybenzoate de 3-(1-pipéridinyl)propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-5-chloro-2-methoxy-, 3-(1-piperidinyl)propyl ester [ACD/Index Name]
RS 39604
3-piperidin-1-ylpropyl 4-amino-5-chloro-2-methoxybenzoate
4-amino-5-chloro-2-methoxybenzoic acid 3-(1-piperidinyl)propyl ester
4-Amino-5-chloro-2-methoxy-benzoic acid 3-piperidin-1-yl-propyl ester
BENZOIC ACID, 4-AMINO-5-CHLORO-2-METHOXY-, 3-(1-PIPERIDINYL)PROPYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00024753-01 [DBID]
Tocris-0728 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 6.37
ACD/KOC (pH 7.4): 43.64
Polar Surface Area: 65 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 272.1±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  75.99
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-013  atm-m3/mole
   Group Method:   8.29E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.684E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -10.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2766
   Biowin2 (Non-Linear Model)     :   0.1900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9627  (months      )
   Biowin4 (Primary Survey Model) :   3.1206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3615
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.4241 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.218E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.803  years  
  Kb Half-Life at pH 7:      18.030  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.057 (BCF = 114.1)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.277E+009  hours   (5.32E+007 days)
    Half-Life from Model Lake : 1.393E+010  hours   (5.804E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       5.92e-006       1.18         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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