ChemSpider 2D Image | clenpirin | C14H18Cl2N2

clenpirin

  • Molecular FormulaC14H18Cl2N2
  • Average mass285.212 Da
  • Monoisotopic mass284.084717 Da
  • ChemSpider ID59179

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Butyl-N-(3,4-dichlorophenyl)-2-pyrrolidinimine [ACD/IUPAC Name]
(2E)-1-Butyl-N-(3,4-dichlorophényl)-2-pyrrolidinimine [French] [ACD/IUPAC Name]
(2E)-1-Butyl-N-(3,4-dichlorphenyl)-2-pyrrolidinimin [German] [ACD/IUPAC Name]
248-190-6 [EINECS]
27050-41-5 [RN]
Benzenamine, N-[(2E)-1-butyl-2-pyrrolidinylidene]-3,4-dichloro- [ACD/Index Name]
clenpirin [INN]
N-[(2E)-1-Butyl-2-pyrrolidinyliden]-3,4-dichloranilin
N-[(2E)-1-Butyl-2-pyrrolidinylidene]-3,4-dichloroaniline
N-[(2E)-1-Butyl-2-pyrrolidinylidène]-3,4-dichloroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAY 6896 [DBID]
BRN 1540697 [DBID]
FBB 6896 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.3±30.7 °C
Index of Refraction: 1.580
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 11.03
ACD/KOC (pH 5.5): 52.93
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 39.01
ACD/KOC (pH 7.4): 187.19
Polar Surface Area: 16 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 234.2±7.0 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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  8.198
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.684E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -4.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3554
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9341
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 9.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.000995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.0738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4990 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.555E+004
      Log Koc:  4.878 

 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 = 3.149 (BCF = 1410)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1642  hours   (68.4 days)
    Half-Life from Model Lake : 1.805E+004  hours   (752 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0923          2.9          1000       
   Water     11.6            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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