ChemSpider 2D Image | 3-(Dimethylamino)propyl naphtho(2,1-b)thiophene-4-carboxylate | C18H19NO2S

3-(Dimethylamino)propyl naphtho(2,1-b)thiophene-4-carboxylate

  • Molecular FormulaC18H19NO2S
  • Average mass313.414 Da
  • Monoisotopic mass313.113647 Da
  • ChemSpider ID115625

More details:

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

3-(Dimethylamino)propyl naphtho(2,1-b)thiophene-4-carboxylate
3-(Dimethylamino)propyl naphtho[2,1-b]thiophene-4-carboxylate [ACD/IUPAC Name]
3-(Dimethylamino)propyl-naphtho[2,1-b]thiophen-4-carboxylat [German] [ACD/IUPAC Name]
Naphtho(2,1-b)thiophene-4-carboxylic acid, 3-(dimethylamino)propyl ester
Naphtho[2,1-b]thiophene-4-carboxylic acid, 3-(dimethylamino)propyl ester [ACD/Index Name]
Naphto[2,1-b]thiophène-4-carboxylate de 3-(diméthylamino)propyle [French] [ACD/IUPAC Name]
1-(3,3-Dimethylamino)propyl naphtho(2,1-b)thiophene-4-carboxylate
113296-07-4 [RN]
Dap-natc

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.1±23.2 °C
Index of Refraction: 1.651
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 11.66
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 60.28
ACD/KOC (pH 7.4): 210.11
Polar Surface Area: 58 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-008  (Modified Grain method)
    Subcooled liquid VP: 8.17E-007 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):  2.144
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7847 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 :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.578E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.6022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8161
 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):  0.000109 Pa (8.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0832 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.098E+004
      Log Koc:  4.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.525 (BCF = 335.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.602E+006  hours   (2.751E+005 days)
    Half-Life from Model Lake : 7.202E+007  hours   (3.001E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0025          3.02         1000       
   Water     10.8            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.96            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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