ChemSpider 2D Image | 4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine | C17H15N5O2S

4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

  • Molecular FormulaC17H15N5O2S
  • Average mass353.398 Da
  • Monoisotopic mass353.094635 Da
  • ChemSpider ID4654055

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(3-Nitrobenzyliden)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(2E)-2-(3-Nitrobenzylidene)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-[(2E)-2-(3-Nitrobenzylidène)hydrazino]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Benzaldehyde, 3-nitro-, 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)hydrazone [ACD/Index Name]
[(1E)-2-(3-nitrophenyl)-1-azavinyl]-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamine
301326-57-8 [RN]
3-nitrobenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazone
4-[(2E)-2-(3-nitrobenzylidene)hydrazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
N-(3-Nitrobenzylidene)-N'-(5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazine
N-(3-Nitro-benzylidene)-N'-(5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-hydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00125201 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.5±30.1 °C
Index of Refraction: 1.775
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1794.94
ACD/KOC (pH 5.5): 6621.60
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1658.00
ACD/KOC (pH 7.4): 6116.39
Polar Surface Area: 124 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 230.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  1.069
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.671E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -11.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.0924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5674
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3056
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4679 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.345E+005
      Log Koc:  5.524 

 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 = 2.323 (BCF = 210.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+010  hours   (1.04E+009 days)
    Half-Life from Model Lake : 2.723E+011  hours   (1.134E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.59e-005       1.24         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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