ChemSpider 2D Image | 2-Furaldehyde, 5-nitro-, 4-(3-(diethylamino)propyl)semicarbazone, | C13H21N5O4

2-Furaldehyde, 5-nitro-, 4-(3-(diethylamino)propyl)semicarbazone,

  • Molecular FormulaC13H21N5O4
  • Average mass311.337 Da
  • Monoisotopic mass311.159363 Da
  • ChemSpider ID7845440

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[3-(Diethylamino)propyl]-2-[(5-nitro-2-furyl)methylen]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-[3-(Diethylamino)propyl]-2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-[3-(Diéthylamino)propyl]-2-[(5-nitro-2-furyl)méthylène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
2-Furaldehyde, 5-nitro-, 4-(3-(diethylamino)propyl)semicarbazone,
Hydrazinecarboxamide, N-[3-(diethylamino)propyl]-2-[(5-nitro-2-furanyl)methylene]-, (2E)- [ACD/Index Name]
101858-16-6 [RN]
2-Furaldehyde, 5-nitro-, 4-(3-(diethylamino)propyl)semicarbazone
2-Furaldehyde, 5-nitro-,4-(3-diethylaminopropyl)-semicarbazone
3-[3-(DIETHYLAMINO)PROPYL]-1-[(E)-[(5-NITROFURAN-2-YL)METHYLIDENE]AMINO]UREA
5346-35-0 [RN]
More...

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

AIDS166952 [DBID]
AIDS-166952 [DBID]
NSC1603 [DBID]
NSC6490 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 245.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-009  (Modified Grain method)
    Subcooled liquid VP: 4.7E-007 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):  110.4
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8781.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0890
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0868  (months      )
   Biowin4 (Primary Survey Model) :   3.0022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2319
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6398
 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):  6.27E-005 Pa (4.7E-007 mm Hg)
  Log Koa (Koawin est  ): 15.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4629 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.544E+004
      Log Koc:  4.189 

 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 = 0.733 (BCF = 5.412)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.839E+011  hours   (4.099E+010 days)
    Half-Life from Model Lake : 1.073E+013  hours   (4.472E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       2.75e-008       2.2          1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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