ChemSpider 2D Image | 1-[(E)-(NAPHTHALEN-2-YLMETHYLIDENE)AMINO]-3-PHENYLUREA | C18H15N3O

1-[(E)-(NAPHTHALEN-2-YLMETHYLIDENE)AMINO]-3-PHENYLUREA

  • Molecular FormulaC18H15N3O
  • Average mass289.331 Da
  • Monoisotopic mass289.121521 Da
  • ChemSpider ID4488946

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Naphthylmethylen)-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(2-Naphthylmethylene)-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(2-Naphtylméthylène)-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
1-[(E)-(NAPHTHALEN-2-YLMETHYLIDENE)AMINO]-3-PHENYLUREA
1-[(E)-[(NAPHTHALEN-2-YL)METHYLIDENE]AMINO]-3-PHENYLUREA
Hydrazinecarboxamide, 2-(2-naphthalenylmethylene)-N-phenyl-, (2E)- [ACD/Index Name]
(2E)-2-(naphthalen-2-ylmethylidene)-N-phenylhydrazinecarboxamide
[((1E)-2-(2-naphthyl)-1-azavinyl)amino]-N-benzamide
1-[(E)-naphthalen-2-ylmethylideneamino]-3-phenylurea
2-[(E)-2-naphthylmethylidene]-N-phenyl-1-hydrazinecarboxamide
More...

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

AN-329/40214767 [DBID]
BAS 00484808 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 835.65
ACD/KOC (pH 5.5): 4297.00
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 826.70
ACD/KOC (pH 7.4): 4250.99
Polar Surface Area: 53 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 248.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  2.133
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7379
   Biowin2 (Non-Linear Model)     :   0.6680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0598
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0578
 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):  1.33E-005 Pa (9.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  42.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8432 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.698E+004
      Log Koc:  4.672 

 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 = 2.746 (BCF = 557.4)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.349E+008  hours   (9.787E+006 days)
    Half-Life from Model Lake : 2.562E+009  hours   (1.068E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000368        2.65         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.22            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement