Found 315 results

Search term: DATA_SOURCE in ('MDPI')
ChemSpider 2D Image | NX4900000 | C9H11N

NX4900000

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID6779

More details:

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

1,2,3,4-Tetrahydroisochinolin [German] [ACD/IUPAC Name]
1,2,3,4-Tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydroisoquinoline [ACD/IUPAC Name]
202-050-0 [EINECS]
91-21-4 [RN]
Isoquinoline, 1,2,3,4-tetrahydro- [ACD/Index Name]
NX4900000
tetrahydroisoquinoline
1,​2,​3,​4-​tetrahydroisoquinoli​ne
1,???2,???3,???4-???tetrahydroisoquinoli???ne
More...

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

56W89FBX3E [DBID]
MFCD00006896 [DBID]
87430_FLUKA [DBID]
AI3-15931 [DBID]
BRN 0116156 [DBID]
CCRIS 4693 [DBID]
MFCD00012740 [DBID]
NCGC00091283-01 [DBID]
NSC 15312 [DBID]
NSC15312 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.544
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 12 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 132.3±3.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-15 deg C
    BP  (exp database):  232.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.927e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2904
   Biowin6 (MITI Non-Linear Model):   0.2430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3825
 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):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 6.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  5.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  4.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4219 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1037
      Log Koc:  3.016 

 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 = 0.646 (BCF = 4.422)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1036  hours   (43.16 days)
    Half-Life from Model Lake :  1.14E+004  hours   (474.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           2.87         1000       
   Water     35              360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0979          3.24e+003    0          
     Persistence Time: 399 hr

Click to predict properties on the Chemicalize site


Advertisement