ChemSpider 2D Image | 3,5-Dichloro-N-cyclopropyl-4-(methylamino)benzamide | C11H12Cl2N2O

3,5-Dichloro-N-cyclopropyl-4-(methylamino)benzamide

  • Molecular FormulaC11H12Cl2N2O
  • Average mass259.132 Da
  • Monoisotopic mass258.032654 Da
  • ChemSpider ID39435

More details:

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

3,5-Dichlor-N-cyclopropyl-4-(methylamino)benzamid [German] [ACD/IUPAC Name]
3,5-DICHLORO-N-CYCLOPROPYL-4-(METHYLAMINO) BENZAMIDE
3,5-Dichloro-N-cyclopropyl-4-(methylamino)benzamide [ACD/IUPAC Name]
3,5-Dichloro-N-cyclopropyl-4-(méthylamino)benzamide [French] [ACD/IUPAC Name]
60439-52-3 [RN]
Benzamide, 3,5-dichloro-N-cyclopropyl-4-(methylamino)- [ACD/Index Name]
3,5-dichloro-N-cyclopropyl-4-methylaminobenzamide
3,5-dichloro-N-cyclopropyl-4-methylamino-benzamide
Abbott-22700
Benzamide, N-cyclopropyl-3,5-dichloro-4-(methylamino)-

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

V0185B78ZY [DBID]
A 22700 [DBID]
UNII:V0185B78ZY [DBID]
UNII-V0185B78ZY [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 366.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.2±27.9 °C
Index of Refraction: 1.605
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.02
ACD/KOC (pH 5.5): 675.60
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.02
ACD/KOC (pH 7.4): 675.61
Polar Surface Area: 41 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 188.4±5.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  67.56
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  912.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2357
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0242  (months      )
   Biowin4 (Primary Survey Model) :   3.2402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2852
 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):  0.001 Pa (7.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  3.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0975 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7283 E-12 cm3/molecule-sec
      Half-Life =     1.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.03
      Log Koc:  1.748 

 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 = 1.548 (BCF = 35.33)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.854E+008  hours   (2.439E+007 days)
    Half-Life from Model Lake : 6.386E+009  hours   (2.661E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       9.44e-006       33.2         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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