ChemSpider 2D Image | (2E)-1,1-Bis(2-chloroethyl)-2-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-ylidene]hydrazine | C11H13Cl2N3O3

(2E)-1,1-Bis(2-chloroethyl)-2-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-ylidene]hydrazine

  • Molecular FormulaC11H13Cl2N3O3
  • Average mass306.145 Da
  • Monoisotopic mass305.033386 Da
  • ChemSpider ID7844819

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,1-Bis(2-chlorethyl)-2-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-yliden]hydrazin [German] [ACD/IUPAC Name]
(2E)-1,1-Bis(2-chloroethyl)-2-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-ylidene]hydrazine [ACD/IUPAC Name]
(2E)-1,1-Bis(2-chloroéthyl)-2-[(2E)-3-(5-nitro-2-furyl)-2-propén-1-ylidène]hydrazine [French] [ACD/IUPAC Name]
2-Propenal, 3-(5-nitro-2-furanyl)-, 2,2-bis(2-chloroethyl)hydrazone, (1E,2E)- [ACD/Index Name]
19819-47-7 [RN]
2-Furanacrolein, 5-nitro-, bis(2-chloroethyl)hydrazone
5-Nitro-2-furanacrolein bis(2-chloroethyl)hydrazone
5-Nitro-2-furanacrylaldehyde bis(2-chloroethyl)hydrazone
Nifuron

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

BRN 1624271 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 427.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.6±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 74.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.41
ACD/KOC (pH 5.5): 1054.54
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.46
ACD/KOC (pH 7.4): 1054.97
Polar Surface Area: 75 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 227.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-007  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  11.21
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -7.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0740
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0067  (months      )
   Biowin4 (Primary Survey Model) :   3.0964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2083
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1929
 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):  0.00131 Pa (9.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.00306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0766 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2259 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.8259 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.152E+004
      Log Koc:  4.618 

 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 = 1.657 (BCF = 45.35)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.553E+005  hours   (1.897E+004 days)
    Half-Life from Model Lake : 4.967E+006  hours   (2.07E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0102          1.92         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.329           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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