ChemSpider 2D Image | N-Isopropylbenzamide | C10H13NO

N-Isopropylbenzamide

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID71813

More details:

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

5440-69-7 [RN]
Benzamide, N-(1-methylethyl)- [ACD/Index Name]
N-Isopropylbenzamid [German] [ACD/IUPAC Name]
N-Isopropylbenzamide [ACD/IUPAC Name]
N-Isopropylbenzamide [French] [ACD/IUPAC Name]
[5440-69-7] [RN]
4-09-00-00729 [Beilstein]
Benzamide, N- (1-methylethyl)-
Benzamide, N-(1-methylethyl)- (9CI)
Benzamide, N-isopropyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01518 [DBID]
AP-782/40197370 [DBID]
BRN 1307354 [DBID]
CCRIS 4693 [DBID]
NSC 20703 [DBID]
NSC 5955 [DBID]
NSC 99273 [DBID]
NSC20703 [DBID]
NSC5955 [DBID]
NSC99273 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1429 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5440697; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 320.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 187.3±4.2 °C
Index of Refraction: 1.514
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.03
ACD/KOC (pH 5.5): 140.51
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.03
ACD/KOC (pH 7.4): 140.51
Polar Surface Area: 29 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 163.2±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000658 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):  1038
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2586.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0081
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8063  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3444
   Biowin6 (MITI Non-Linear Model):   0.3185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3158
 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):  0.0877 Pa (0.000658 mm Hg)
  Log Koa (Koawin est  ): 8.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  9.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00273 
       Octanol/air (Koa) model:  0.00716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5660 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.4
      Log Koc:  2.329 

 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 = 0.927 (BCF = 8.448)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.728E+004  hours   (3637 days)
    Half-Life from Model Lake : 9.523E+005  hours   (3.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.145           16.5         1000       
   Water     22.5            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 677 hr

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