ChemSpider 2D Image | 3-Chloro-N,N-dipropylbenzamide | C13H18ClNO

3-Chloro-N,N-dipropylbenzamide

  • Molecular FormulaC13H18ClNO
  • Average mass239.741 Da
  • Monoisotopic mass239.107697 Da
  • ChemSpider ID582393

More details:

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

3-Chlor-N,N-dipropylbenzamid [German] [ACD/IUPAC Name]
3-Chloro-N,N-dipropylbenzamide [ACD/IUPAC Name]
3-Chloro-N,N-dipropylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N,N-dipropyl- [ACD/Index Name]
(3-chlorophenyl)-N,N-dipropylcarboxamide
17271-10-2 [RN]
3-chloro-n,n-di-n-propylbenzamide
3-Chloro-N,N-di-n-propylbenzaMide, 97per cent
3-CHLORO-N,N-DIPROPYL-BENZAMIDE
5552-80-7 [RN]
More...

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

BIM-0048969.P001 [DBID]
CBMicro_049087 [DBID]
ZINC00029714 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56924
      36/37/38 Alfa Aesar H56924
      H315-H319-H335 Alfa Aesar H56924
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56924
      Warning Alfa Aesar H56924

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.0±23.2 °C
Index of Refraction: 1.523
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.13
ACD/KOC (pH 5.5): 1691.33
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.13
ACD/KOC (pH 7.4): 1691.33
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 222.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000204 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):  38.05
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.5696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.1837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5710
 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):  0.0272 Pa (0.000204 mm Hg)
  Log Koa (Koawin est  ): 9.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.000535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00397 
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6307 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1825
      Log Koc:  3.261 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.870 (BCF = 74.08)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+004  hours   (1536 days)
    Half-Life from Model Lake : 4.022E+005  hours   (1.676E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.121           9.29         1000       
   Water     14              900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.697           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


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